Results for:
Species: Clostridium difficile

Acetic Acid

Mass-Spectra

Compound Details

Synonymous names
Methanecarboxylate
Methanecarboxylic acid
aceticacid
Carboxymethyl Group
Essigsaeure
Somatorelin acetate
Acetasol
Azijnzuur
Ethylate
Pyroligneous acid
QTBSBXVTEAMEQO-UHFFFAOYSA-N
Somatrel
Glacial acetate
Kyselina octova
MeCOOH
Shotgun
Vinegar
Volsol
acetyl alcohol
Acide acetique
Acido acetico
AcOH
ethanoic acid
Glacial Acetic
HOAc
methane carboxylic acid
Orlex
Otic Domeboro
Vosol
acetic acid
acetic-acid
ACY
CH3COOH
Ethanoic acid monomer
ethoic acid
Ethylic acid
Ghrh acetate
Grf sumitomo
Octowy kwas
Undiluted Acetic Acid
Vinegar acid
Acetic acid glacial
Acetic Acid Natural
Glacial acetic acid
MeCO2H
AC1Q2BPJ
Aci-jel
10.Methanecarboxylic acid
Acetic acid, analytical standard
Acetic acid, Environmental Grade
CH3CO2H
acetic -acid
acetic acid-
CH3-COOH
CHEMBL539
Sodium acetate, anhydrous or trihydrate
AC1L18NC
Acetic acid, aqueous solution
Acetic acid, diluted
Acetic acid, Environmental Grade Plus
Acetic acid, glacial
Acetic acid, propionic acid distillate
Acetic acid, water solutions
Bifido Selective Supplement B, for microbiology
Essigsaeure [German]
Acetic acid, purified by double-distillation
Azijnzuur [Dutch]
Glacial acetic acid, meets USP testing specifications
Acetic acid, ACS reagent
E260
GTPL1058
HSDB 40
KSC491S8N
METHYL, CARBOXY-
Nat. Acetic Acid
Somatorelin acetate [JAN]
UNII-N4G9GAT76C component QTBSBXVTEAMEQO-UHFFFAOYSA-N
Acetasol (TN)
Acetic Acid (Recovered)
Acetic Acid, Glacial Reagent ACS
Acide acetique [French]
Acido acetico [Italian]
ACMC-1B1E4
Kyselina octova [Czech]
PubChem22173
UN2789
UN2790
Acetic acid (natural)
Acetic acid solution, for HPLC
C2:0
CTK3J1986
HMDB00042
Octowy kwas [Polish]
WLN: QV1
Y1308
Glacial Acetic Acid, pharmaceutical secondary standard; traceable to USP
RL04447
Somatorelin acetate [WHO-DD]
Vinegar (Salt/Mix)
Acetic acid [JAN]
ACETIC ACID, GLACIAL, ACS
bmse000191
bmse000817
bmse000857
C00033
CCRIS 5952
D00010
E 260
E-260
Q40Q9N063P
UNII-XY920R6F5N
Acetic acid, Glacial, ACS Reagent
BC253535
DTXSID5024394
FEMA Number 2006
IN012302
LS-1541
LS-2535
NSC132953
NSC406306
OR034264
OR034746
Otic Domeboro (Salt/Mix)
STL264240
UN 2789
A834671
Carboxylic acids, C2-3
CHEBI:15366
DSSTox_CID_4394
UNII-Q40Q9N063P
ZINC5224164
Acetic acid, 0.1N Standardized Solution
Acetic acid, 1.0N Standardized Solution
AN-41867
ANW-41557
ANW-44008
DSSTox_GSID_24394
KB-47052
MO 08470
Acetic acid, glacial (USP)
BDBM50074329
Caswell No. 003
DSSTox_RID_77386
Glacial acetic acid, United States Pharmacopeia (USP) Reference Standard
LMFA01010002
MFCD00036152
AI3-02394
Glacial acetic acid (JP17)
NCIOpen2_000659
NCIOpen2_000682
NSC 132953
NSC-132953
NSC-406306
RTR-021046
TR-021046
TR-021753
Acetic acid 0.25% in plastic container
Acetic acid, >=99.7%
Acetic acid, 1% v/v aqueous solution
Acetic acid, 4% v/v aqueous solution
Acetic acid, glacial [USAN:JAN]
AKOS000268789
EPA Pesticide Chemical Code 044001
I04-9818
INS No. 260
Acetic acid (JP17/NF)
Acetic acid, Acculute Standard Volumetric Solution, Final Concentration 1.0N
BRN 0506007
FEMA No. 2006
FT-0613051
FT-0619087
FT-0621735
FT-0638674
FT-0659639
TCLP extraction fluid 2 (Salt/Mix)
TRA-0196378
64-19-7
I14-60089
Somatoliberin (human pancreatic islet), acetate (salt)
Acetic acid, puriss., >=80%
Tox21_301453
Acetic acid, 99.8%, anhydrous
Acetic acid, ReagentPlus(R), >=99%
CAS-64-19-7
Acetic acid, >=99.99% trace metals basis
Acetic acid, glacial, >=99.85%
MCULE-8295936189
NCGC00255303-01
Acetic acid, ACS reagent, >=99.7%
Acetic acid, AR, >=99.8%
Acetic acid, LR, >=99.5%
Acetic acid, UV HPLC spectroscopic, 99.9%
EINECS 200-580-7
68475-71-8
77671-22-8
Acetic acid, for HPLC, >=99.8%
Acetic acid, JIS special grade, >=99.7%
Acetic acid, Vetec(TM) reagent grade, >=99%
UN 2790 (Salt/Mix)
612-EP0930075A1
612-EP1441224A2
612-EP2269610A2
612-EP2269977A2
612-EP2269978A2
612-EP2269985A2
612-EP2269986A1
612-EP2269988A2
612-EP2269989A1
612-EP2269990A1
612-EP2269991A2
612-EP2269992A1
612-EP2269993A1
612-EP2269994A1
612-EP2269998A2
612-EP2270001A1
612-EP2270002A1
612-EP2270006A1
612-EP2270008A1
612-EP2270010A1
612-EP2270011A1
612-EP2270012A1
612-EP2270013A1
612-EP2270014A1
612-EP2270015A1
612-EP2270016A1
612-EP2270018A1
612-EP2270113A1
612-EP2270505A1
612-EP2272509A1
612-EP2272516A2
612-EP2272517A1
612-EP2272537A2
612-EP2272813A2
612-EP2272817A1
612-EP2272822A1
612-EP2272825A2
612-EP2272827A1
612-EP2272831A1
612-EP2272832A1
612-EP2272834A1
612-EP2272835A1
612-EP2272841A1
612-EP2272842A1
612-EP2272847A1
612-EP2272848A1
612-EP2272849A1
612-EP2272935A1
612-EP2272972A1
612-EP2272973A1
612-EP2274983A1
612-EP2275102A1
612-EP2275105A1
612-EP2275401A1
612-EP2275403A1
612-EP2275404A1
612-EP2275407A1
612-EP2275409A1
612-EP2275410A1
612-EP2275411A2
612-EP2275412A1
612-EP2275413A1
612-EP2275414A1
612-EP2275417A2
612-EP2275420A1
612-EP2275421A1
612-EP2275469A1
612-EP2277507A1
612-EP2277622A1
612-EP2277848A1
612-EP2277858A1
612-EP2277861A1
612-EP2277862A2
612-EP2277864A1
612-EP2277866A1
612-EP2277867A2
612-EP2277871A1
612-EP2277872A1
612-EP2277874A1
612-EP2277875A2
612-EP2277877A1
612-EP2277878A1
612-EP2277880A1
612-EP2277881A1
612-EP2279750A1
612-EP2280000A1
612-EP2280001A1
612-EP2280003A2
612-EP2280004A1
612-EP2280006A1
612-EP2280008A2
612-EP2280009A1
612-EP2280010A2
612-EP2280012A2
612-EP2280013A1
612-EP2280020A1
612-EP2280021A1
612-EP2281563A1
612-EP2281813A1
612-EP2281815A1
612-EP2281817A1
612-EP2281818A1
612-EP2281819A1
612-EP2281820A2
612-EP2281821A1
612-EP2281823A2
612-EP2281824A1
612-EP2284146A2
612-EP2284147A2
612-EP2284149A1
612-EP2284150A2
612-EP2284151A2
612-EP2284152A2
612-EP2284153A2
612-EP2284155A2
612-EP2284156A2
612-EP2284157A1
612-EP2284159A1
612-EP2284160A1
612-EP2284161A1
612-EP2284162A2
612-EP2284163A2
612-EP2284164A2
612-EP2284167A2
612-EP2284168A2
612-EP2284169A1
612-EP2284170A1
612-EP2284174A1
612-EP2284178A2
612-EP2284179A2
612-EP2284920A1
612-EP2286795A1
612-EP2286811A1
612-EP2287140A2
612-EP2287147A2
612-EP2287148A2
612-EP2287150A2
612-EP2287152A2
612-EP2287153A1
612-EP2287155A1
612-EP2287156A1
612-EP2287160A1
612-EP2287161A1
612-EP2287162A1
612-EP2287163A1
612-EP2287165A2
612-EP2287166A2
612-EP2287167A1
612-EP2287940A1
612-EP2289509A2
612-EP2289510A1
612-EP2289518A1
612-EP2289868A1
612-EP2289876A1
612-EP2289879A1
612-EP2289883A1
612-EP2289885A1
612-EP2289890A1
612-EP2289892A1
612-EP2289893A1
612-EP2289894A2
612-EP2289897A1
612-EP2289965A1
612-EP2292088A1
612-EP2292227A2
612-EP2292228A1
612-EP2292231A1
612-EP2292233A2
612-EP2292234A1
612-EP2292576A2
612-EP2292586A2
612-EP2292589A1
612-EP2292590A2
612-EP2292592A1
612-EP2292593A2
612-EP2292595A1
612-EP2292596A2
612-EP2292597A1
612-EP2292599A1
612-EP2292602A1
612-EP2292603A1
612-EP2292604A2
612-EP2292606A1
612-EP2292610A1
612-EP2292611A1
612-EP2292615A1
612-EP2292617A1
612-EP2292619A1
612-EP2292620A2
612-EP2292621A1
612-EP2292622A1
612-EP2292628A2
612-EP2295053A1
612-EP2295055A2
612-EP2295401A2
612-EP2295402A2
612-EP2295406A1
612-EP2295409A1
612-EP2295411A1
612-EP2295412A1
612-EP2295413A1
612-EP2295414A1
612-EP2295415A1
612-EP2295416A2
612-EP2295417A1
612-EP2295418A1
612-EP2295419A2
612-EP2295421A1
612-EP2295423A1
612-EP2295425A1
612-EP2295426A1
612-EP2295427A1
612-EP2295430A2
612-EP2295431A2
612-EP2295432A1
612-EP2295433A2
612-EP2295434A2
612-EP2295437A1
612-EP2295438A1
612-EP2295439A1
612-EP2295441A2
612-EP2295503A1
612-EP2298312A1
612-EP2298729A1
612-EP2298731A1
612-EP2298734A2
612-EP2298735A1
612-EP2298742A1
612-EP2298743A1
612-EP2298744A2
612-EP2298745A1
612-EP2298746A1
612-EP2298747A1
612-EP2298748A2
612-EP2298750A1
612-EP2298754A1
612-EP2298755A1
612-EP2298756A1
612-EP2298757A2
612-EP2298758A1
612-EP2298759A1
612-EP2298761A1
612-EP2298763A1
612-EP2298766A1
612-EP2298767A1
612-EP2298768A1
612-EP2298770A1
612-EP2298771A2
612-EP2298772A1
612-EP2298775A1
612-EP2298776A1
612-EP2298777A2
612-EP2298778A1
612-EP2298779A1
612-EP2298780A1
612-EP2298828A1
612-EP2301533A1
612-EP2301534A1
612-EP2301536A1
612-EP2301538A1
612-EP2301544A1
612-EP2301912A2
612-EP2301916A2
612-EP2301918A1
612-EP2301922A1
612-EP2301923A1
612-EP2301928A1
612-EP2301929A1
612-EP2301931A1
612-EP2301933A1
612-EP2301934A1
612-EP2301935A1
612-EP2301937A1
612-EP2301938A1
612-EP2301939A1
612-EP2301940A1
612-EP2301983A1
612-EP2302382A2
612-EP2302383A2
612-EP2305219A1
612-EP2305248A1
612-EP2305250A1
612-EP2305254A1
612-EP2305257A1
612-EP2305260A1
612-EP2305627A1
612-EP2305633A1
612-EP2305636A1
612-EP2305637A2
612-EP2305640A2
612-EP2305641A1
612-EP2305643A1
612-EP2305646A1
612-EP2305647A1
612-EP2305648A1
612-EP2305649A1
612-EP2305650A1
612-EP2305651A1
612-EP2305652A2
612-EP2305653A1
612-EP2305654A1
612-EP2305655A2
612-EP2305657A2
612-EP2305659A1
612-EP2305660A1
612-EP2305662A1
612-EP2305663A1
612-EP2305664A1
612-EP2305666A1
612-EP2305667A2
612-EP2305668A1
612-EP2305670A1
612-EP2305671A1
612-EP2305672A1
612-EP2305673A1
612-EP2305674A1
612-EP2305675A1
612-EP2305676A1
612-EP2305678A1
612-EP2305679A1
612-EP2305681A1
612-EP2305682A1
612-EP2305683A1
612-EP2305684A1
612-EP2305687A1
612-EP2305689A1
612-EP2305695A2
612-EP2305696A2
612-EP2305697A2
612-EP2305698A2
612-EP2305769A2
612-EP2305808A1
612-EP2305825A1
612-EP2308479A2
612-EP2308492A1
612-EP2308510A1
612-EP2308562A2
612-EP2308812A2
612-EP2308828A2
612-EP2308831A1
612-EP2308833A2
612-EP2308838A1
612-EP2308839A1
612-EP2308841A2
612-EP2308842A1
612-EP2308847A1
612-EP2308848A1
612-EP2308849A1
612-EP2308850A1
612-EP2308851A1
612-EP2308854A1
612-EP2308855A1
612-EP2308857A1
612-EP2308858A1
612-EP2308861A1
612-EP2308864A1
612-EP2308865A1
612-EP2308867A2
612-EP2308869A1
612-EP2308870A2
612-EP2308872A1
612-EP2308873A1
612-EP2308874A1
612-EP2308875A1
612-EP2308877A1
612-EP2308879A1
612-EP2308880A1
612-EP2308882A1
612-EP2308883A1
612-EP2308960A1
612-EP2309584A1
612-EP2311451A1
612-EP2311453A1
612-EP2311455A1
612-EP2311494A1
612-EP2311796A1
612-EP2311797A1
612-EP2311798A1
612-EP2311799A1
612-EP2311801A1
612-EP2311802A1
612-EP2311803A1
612-EP2311805A1
612-EP2311806A2
612-EP2311807A1
612-EP2311808A1
612-EP2311809A1
612-EP2311810A1
612-EP2311811A1
612-EP2311814A1
612-EP2311816A1
612-EP2311817A1
612-EP2311818A1
612-EP2311820A1
612-EP2311821A1
612-EP2311822A1
612-EP2311823A1
612-EP2311824A1
612-EP2311825A1
612-EP2311826A2
612-EP2311827A1
612-EP2311829A1
612-EP2311830A1
612-EP2311831A1
612-EP2311834A1
612-EP2311835A1
612-EP2311837A1
612-EP2311838A1
612-EP2311839A1
612-EP2311840A1
612-EP2311842A2
612-EP2311850A1
612-EP2314295A1
612-EP2314571A2
612-EP2314574A1
612-EP2314575A1
612-EP2314576A1
612-EP2314577A1
612-EP2314578A1
612-EP2314579A1
612-EP2314581A1
612-EP2314582A1
612-EP2314583A1
612-EP2314585A1
612-EP2314586A1
612-EP2314587A1
612-EP2314588A1
612-EP2314589A1
612-EP2314590A1
612-EP2314593A1
612-EP2315303A1
612-EP2316450A1
612-EP2316452A1
612-EP2316457A1
612-EP2316458A1
612-EP2316459A1
612-EP2316824A1
612-EP2316825A1
612-EP2316826A1
612-EP2316827A1
612-EP2316828A1
612-EP2316829A1
612-EP2316831A1
612-EP2316834A1
612-EP2316835A1
612-EP2316836A1
612-EP2316837A1
612-EP2316905A1
612-EP2316906A2
612-EP2316937A1
612-EP2371797A1
612-EP2371798A1
612-EP2371799A1
612-EP2371800A1
612-EP2371802A1
612-EP2371803A1
612-EP2371804A1
612-EP2371810A1
612-EP2371811A2
612-EP2371814A1
612-EP2372017A1
612-EP2374454A1
612-EP2374526A1
612-EP2374538A1
612-EP2374786A1
612-EP2374895A1
612-EP2377510A1
612-EP2377842A1
612-EP2377843A1
612-EP2380568A1
612-EP2380661A2
612-EP2380867A1
612-EP2380874A2
Acetic acid, SAJ first grade, >=99.0%
SR-01000944354
834904-91-5
Acetic acid solution, 1 M, 1 N
Acetic acid, >=99.7%, SAJ super special grade
Acetic acid, >=99.7%, suitable for amino acid analysis
8426-EP2269978A2
8426-EP2269985A2
8426-EP2269991A2
8426-EP2270001A1
8426-EP2270006A1
8426-EP2272509A1
8426-EP2272825A2
8426-EP2272848A1
8426-EP2275102A1
8426-EP2275105A1
8426-EP2275403A1
8426-EP2275413A1
8426-EP2275421A1
8426-EP2277848A1
8426-EP2277867A2
8426-EP2277874A1
8426-EP2280003A2
8426-EP2280008A2
8426-EP2281819A1
8426-EP2284150A2
8426-EP2284151A2
8426-EP2284152A2
8426-EP2284153A2
8426-EP2284155A2
8426-EP2284156A2
8426-EP2284157A1
8426-EP2284164A2
8426-EP2286811A1
8426-EP2286812A1
8426-EP2287140A2
8426-EP2287148A2
8426-EP2287150A2
8426-EP2287156A1
8426-EP2289893A1
8426-EP2292589A1
8426-EP2292593A2
8426-EP2292603A1
8426-EP2292604A2
8426-EP2295409A1
8426-EP2295410A1
8426-EP2295412A1
8426-EP2295413A1
8426-EP2295419A2
8426-EP2295428A2
8426-EP2295432A1
8426-EP2295433A2
8426-EP2295437A1
8426-EP2295503A1
8426-EP2298312A1
8426-EP2298743A1
8426-EP2298762A2
8426-EP2298770A1
8426-EP2298775A1
8426-EP2298776A1
8426-EP2298780A1
8426-EP2298783A1
8426-EP2301928A1
8426-EP2301930A1
8426-EP2301933A1
8426-EP2301940A1
8426-EP2305250A1
8426-EP2305637A2
8426-EP2305640A2
8426-EP2305660A1
8426-EP2305682A1
8426-EP2305689A1
8426-EP2305695A2
8426-EP2305696A2
8426-EP2305697A2
8426-EP2305698A2
8426-EP2308840A1
8426-EP2308841A2
8426-EP2308861A1
8426-EP2308867A2
8426-EP2308870A2
8426-EP2308879A1
8426-EP2311806A2
8426-EP2311807A1
8426-EP2311808A1
8426-EP2311818A1
8426-EP2311826A2
8426-EP2311829A1
8426-EP2311831A1
8426-EP2311840A1
8426-EP2311842A2
8426-EP2314295A1
8426-EP2314576A1
8426-EP2314586A1
8426-EP2316824A1
8426-EP2316831A1
8426-EP2316834A1
Acetic acid, natural, >=99.5%, FG
MolPort-000-871-575
12812-EP2295402A2
12812-EP2316470A2
12812-EP2316831A1
Acetic acid, >=99.5%, FCC, FG
Acetic acid, >=99.7%, for titration in non-aqueous medium
Acetic acid, puriss., 99-100%
SR-01000944354-1
Acetic acid, glacial or acetic acid solution, >80% acid, by mass
Acetic acid, 99.5-100.0%
Acetic acid, semiconductor grade MOS PURANAL(TM) (Honeywell 17926)
Acetic acid, Environmental, 99.0% min. 500ml
4-02-00-00094 (Beilstein Handbook Reference)
Acetic acid, for luminescence, BioUltra, >=99.5% (GC/T)
Acetic acid, glacial, PharmaGrade, USP, JP, Ph Eur, Manufactured under appropriate GMP controls for pharma or biopharmaceutical production.
Acetic acid, USP, 99.5-100.5%
Acetic acid solution, SAJ first grade, 27.0-33.0%
Acetic acid solution, not less than 50% but more than 80% acid, by mass
Acetic acid solution, with more than 10% and less than 50% acid, by mass
Acetic acid, of a concentration of more than 10 per cent, by weight, of acetic acid
Acetic acid, glacial or acetic acid solution, >80% acid, by mass [UN2789] [Corrosive]
InChI=1/C2H4O2/c1-2(3)4/h1H3,(H,3,4
Acetic acid, glacial or acetic acid solution, >80% acid, by mass [UN2789] [Corrosive]
Acetic acid solution, with more than 10% and less than 50% acid, by mass [UN2790] [Corrosive]
ACETIC ACID-1-13C, D4, 99 ATOM % 13C, 98 ATOM % D
Acetic acid solution, not less than 50% but more than 80% acid, by mass [UN2790] [Corrosive]
Acetic acid, p.a., ACS reagent, reag. ISO, reag. Ph. Eur., 99.8%
Acetic acid, puriss. p.a., ACS reagent, reag. ISO, reag. Ph. Eur., >=99.8%
Acetic acid, puriss., meets analytical specification of Ph. Eur., BP, USP, FCC, 99.8-100.5%
Microorganism:

Yes

IUPAC nameacetic acid
SMILESCC(=O)O
InchiInChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)
FormulaCH3COOH
PubChem ID176
Molweight60.052
LogP-0.22
Atoms8
Bonds7
H-bond Acceptor2
H-bond Donor1
Chemical ClassificationAcids carboxylic acid

mVOC Specific Details

Volatilization
The Henry's Law constant for acetic acid has been experimentally determined to be 1.43X10-7 atm-cu m/mole at 25 deg C(1). This Henry's Law constant indicates that acetic acid is expected to be essentially nonvolatile from water surfaces(2). Acetic acid's Henry's Law constant indicates that volatilization from moist soil surfaces is not expected to be an important fate process(SRC). Acetic acid is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 15.7 mm Hg at 25 deg C(3).
Literature: (1) Johnson BJ et al; J Atmos Chem 24: 113-119 (1996) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals: Data Compilation. Design Inst Phys Prop Data, Amer Inst Chem Eng. New York, NY: Hemisphere Pub Corp (1989)
Soil Adsorption
A log Koc of 0.00 (Koc = 1), which was derived from experimental measurements, has been reported for acetic acid(1,2). According to a classification scheme(3), this Koc value suggests that acetic acid is expected to have very high mobility in soil. No detectable sorption was measured for acetic acid using the OECD Guideline 106 method employing an acidic forest soil, pH 2.8, an agricultural soil, pH 6.7, and a lake sediment, pH 7.1(4). Adsorption of acetic acid to 3 nearshore marine sediments collected from three different locations resulted in Kd values of 0.65 (Koc = 228), 0.085 (Koc = 6.5) and 0.046 (Koc = 27) using clastic mud (3.5% organic carbon, pH 7.0), muddy sand (1.3% organic carbon, pH 7.7), and carbonate sand (0.17% organic carbon, pH 8.1), respectively(5). The pKa of acetic acid is 4.76(6), indicating that this compound will exist partially in anion form in the environment and anions generally do not adsorb more strongly to soils containing organic carbon and clay than their neutral counterparts(7).
Literature: (1) Schuurmann G et al; Environ Sci Technol 40: 7005-7011 (Supplemental material) (2006) (2) Meylan WM et al; Environ Sci Technol 26: 1560-7 (1992) (3) Swann RL et al; Res Rev 85: 17-28 (1983) (4) Von Oepen B et al; Chemosphere 22: 285-304 (1991) (5) Sansone JF et al; Geochimica et Cosmochimica Acta 51: 1889-1896 (1987) (6) Serjeant EP, Dempsey B; Ionisation Constants of Organic Acids in Aqueous Solution. IUPAC Chemical Data Series No. 23. New York, NY: Pergamon Press, p. 989 (1979) (7) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000)
Literature: #In 24 hr aqueous adsorption studies using montmorillonite and kaolinite clay adsorbents, 2.4-30.4% of added acetic acid was observed to be in the adsorbed phase(1). In adsorption studies using the adsorbent hydroxyapatite (a mineral which occurs in the environment as a result of the diagenesis of skeletal apatite), only 5% of added acetic acid (in aqueous solution, pH 8.0) became adsorbed to the hydroxyapatite(2). Acetic acid has been noted to leach from biological disposal areas(3).
Literature: (1) Hemphill L, Swanson WS; Proc of the 18th Industrial Waste Conf, Eng Bull Purdue Univ, Lafayette IN 18: 204-17 (1964) (2) Gordon AS, Millero FJ; Microb Ecol 11: 289-98 (1985) (3) Abrams EF et al; Identification of Organic Compounds in Effluents from Industrial Sources. USEPA-560/3-75-002 p. 3 (1975)
Vapor Pressure
PressureReference
15.7 mm Hg at 25 deg C /Extrapolated/Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
MS-Links
MS-MS Spectrum 2640 - LC-ESI-QQ (API3000, Applied Biosystems) 50V Negative
MS-MS Spectrum 2637 - LC-ESI-QQ (API3000, Applied Biosystems) 20V Negative
MS-MS Spectrum 2638 - LC-ESI-QQ (API3000, Applied Biosystems) 30V Negative
MS-MS Spectrum 179743
MS-MS Spectrum 182077
MS-MS Spectrum 182078
MS-MS Spectrum 71 - Quattro_QQQ 40V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 179744
MS-MS Spectrum 70 - Quattro_QQQ 25V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 2636 - LC-ESI-QQ (API3000, Applied Biosystems) 10V Negative
MS-MS Spectrum 179742
MS-MS Spectrum 69 - Quattro_QQQ 10V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 182076
MS-MS Spectrum 2635 - EI-B (HITACHI M-80B) Positive
MS-MS Spectrum 2639 - LC-ESI-QQ (API3000, Applied Biosystems) 40V Negative
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaAcinetobacter Baumaniiclinical exudatesJulak et al. 2003
BacteriaActinobacillus Actinomycetemcomitans Y4n/aKurita-Ochiai et al., 1995
BacteriaActinomyces Europaeusclinical exudatesJulak et al. 2003
BacteriaActinomyces Naeslundiiclinical exudatesJulak et al. 2003
BacteriaArthrobacter Agilis UMCV2narhizosphere of maize plantsVelázquez-Becerra et al.,2011
BacteriaAzospirillum Brasilense Cdpromotion of performance of Chlorella sorokiniana Shihculture collection DSMZ 1843Amavizca et al. 2017
BacteriaBacillus Pumilus ES4promotion of performance of Chlorella sorokiniana ShihAmavizca et al. 2017
BacteriaBacillus Spp.Highly attractive to Mexican fruit flies.Schulz and Dickschat, 2007
BacteriaBacteroides Biviusn/aWiggins et al., 1985
BacteriaBacteroides Capillosusclinical exudatesJulak et al. 2003
BacteriaBacteroides Distasonisn/aWiggins et al., 1985
BacteriaBacteroides FragilisReduction of heat resistant spores, prevention of spore formation of Salmonella typhimurium, Salmonella enteritidis, Escherichia coli, Pseudomonas aeroginosa, Clostridium perfringenes and Clostridium difficile.Hinton and Hume, 1995
BacteriaBacteroides Ovatusn/aWiggins et al., 1985
BacteriaBacteroides Pyogenesclinical exudatesJulak et al. 2003
BacteriaBacteroides Thetaiotamicronn/aWiggins et al., 1985
BacteriaBacteroides Vulgatusn/aWiggins et al., 1985
BacteriaBurkholderia Tropica MTo431n/aTenorio-Salgado et al., 2013
BacteriaCapnocytophaga Ochracea ATCC 33596n/aKurita-Ochiai et al., 1995
BacteriaClostridium Bifermentansn/aWiggins et al., 1985
BacteriaClostridium Butyricumn/aWiggins et al., 1985
BacteriaClostridium Cadaverumn/aWiggins et al., 1985
BacteriaClostridium Difficileclinical exudatesJulak et al. 2003
BacteriaClostridium Fallaxn/aWiggins et al., 1985
BacteriaClostridium Histolyticumn/aWiggins et al., 1985
BacteriaClostridium Perfringensclinical exudatesJulak et al. 2003
BacteriaClostridium Ramosumclinical exudatesJulak et al. 2003
BacteriaClostridium Septicumclinical exudatesJulak et al. 2003
BacteriaClostridium Sp.n/aStotzky and Schenk, 1976
BacteriaClostridium Sporogenesn/aWiggins et al., 1985
BacteriaClostridium Tertiumn/aWiggins et al., 1985
BacteriaEnterococcus Faecalisclinical exudatesJulak et al. 2003
BacteriaEscherichia Colin/aBunge et al., 2008
BacteriaEubacterium Lentumclinical exudatesJulak et al. 2003
BacteriaFusobacterium Necrophorumclinical exudatesJulak et al. 2003
BacteriaFusobacterium Nucleatum ATCC 23726n/aKurita-Ochiai et al., 1995
BacteriaFusobacterium Nucleatum ATCC 33568n/aKurita-Ochiai et al., 1995
BacteriaFusobacterium Simiaeclinical exudatesJulak et al. 2003
BacteriaHaemophilus InfluenzaeclinicPreti., 2009
BacteriaKlebsiella Pneumoniaen/aJulak et al., 2003
BacteriaLactobacillus Acidophilusclinical exudatesJulak et al. 2003
BacteriaLactobacillus Casei NCIB 8010n/aTracey and Britz, 1989
BacteriaLactobacillus Plantarum NCIB 6376n/aTracey and Britz, 1989
BacteriaLactobacillus Rhamnosus CIRM1436naDomiati cheesePogačić et al., 2016
BacteriaLactococcus Lactis DSM 20202n/aTracey and Britz, 1989
BacteriaLeuconostoc Cremoris DSM 20346n/aTracey and Britz, 1989
BacteriaLeuconostoc Dextranicum DSM 20484n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 19n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 30n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 36n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 37Dn/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 7Bn/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos B66n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos DSM 20252n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos DSM 20255n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos DSM 20257n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos Lc5xn/aTracey and Britz, 1989
BacteriaNocardia Sp.clinical exudatesJulak et al. 2003
BacteriaPediococcus Damnosus DSM 20331n/aTracey and Britz, 1989
BacteriaPeptostreptococcus Anaerobicusclinical exudatesJulak et al. 2003
BacteriaPeptostreptococcus Asaccharolyticusclinical exudatesJulak et al. 2003
BacteriaPeptostreptococcus Prevotiiclinical exudatesJulak et al. 2003
BacteriaPorphyromonas Gingivalis FDC381n/aKurita-Ochiai et al., 1995
BacteriaPorphyromonas Gingivalis W83n/aKurita-Ochiai et al., 1995
BacteriaPrevotella Intermedia ATCC 25261n/aKurita-Ochiai et al., 1995
BacteriaPrevotella Loescheii ATCC 15930n/aKurita-Ochiai et al., 1995
BacteriaPropionibacterium Acnesclinical exudatesJulak et al. 2003
BacteriaPropionibacterium Propionicumclinical exudatesJulak et al. 2003
BacteriaProteus Mirabilisclinical exudatesJulak et al. 2003
BacteriaPseudomonas Brassicacearum USB2104reduces mycelium growth and sclerotia germination of Sclerotinia sclerotiorum USB-F593; lyses red blood cellsrhizosphere of bean plants, southern ItalyGiorgio et al., 2015
BacteriaPseudomonas Simiae AUnarhizosphere of a soybean field in the province of Rajasthan, IndiaVaishnav et al., 2016
BacteriaSalmonella Enterican/aBunge et al., 2008
BacteriaSerratia Spp. B2675n/aBruce et al., 2004
BacteriaSerratia Spp. B675n/aBruce et al., 2004
BacteriaShigella Flexnerin/aBunge et al., 2008
BacteriaStaphylococcus Aureusn/aJulak et al., 2003
BacteriaStaphylococcus Epidermidisclinical exudatesJulak et al. 2003
BacteriaStaphylococcus Sp.Highly attractive to Mexican fruit flies.Schulz and Dickschat, 2007
BacteriaStreptococcus Agalactiaeclinical exudatesJulak et al. 2003
BacteriaStreptococcus Dysgalactiaemilk of cowsHettinga et al 2010
BacteriaStreptococcus PneumoniaeclinicPreti., 2009
BacteriaStreptococcus Pyogenesclinical exudatesJulak et al. 2003
BacteriaStreptococcus Uberismilk of cowsHettinga et al 2010
BacteriaStreptococcus Viridansclinical exudatesJulak et al. 2003
BacteriaVeillonella Spp.Reduction of heat resistant spores, prevention of spore formation of Salmonella typhimurium, Salmonella enteritidis, Escherichia coli, Pseudomonas aeroginosa, Clostridium perfringenes and Clostridium difficile.Hinton and Hume, 1995
FungiCandida Albicansclinical exudatesJulak et al. 2003
FungiCandida Tropicalisn/aBunge et al., 2008
FungiMuscodor Albus CZ-620n/aCorcuff et al., 2011
FungiPenicillium Aurantiogriseumn/aBoerjesson et al., 1990
Fungi Penicillium CamembertiLarsen 2000
Fungi Penicillium CaseifulvumLarsen 2000
FungiSaccharomyces Cerevisiaegrape vineBecher et al. 2012
FungiSaccharomyces Cerevisiae Y1001n/aBruce et al., 2004
FungiTuber Aestivumn/aAgricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).Diaz et al., 2003
FungiTuber Excavatumn/aFortywoodland of the Basilicata regionMauriello et al., 2004
FungiTuber Melanosporumn/aAgricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).Diaz et al., 2003
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaAcinetobacter Baumaniipeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaActinobacillus Actinomycetemcomitans Y4n/an/a
BacteriaActinomyces Europaeuspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaActinomyces Naeslundiipeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaArthrobacter Agilis UMCV2LB medium/NA mediumSPME-GC/MSNo
BacteriaAzospirillum Brasilense CdTSASPME-GCno
BacteriaBacillus Pumilus ES4TSASPME-GCno
BacteriaBacillus Spp.n/an/a
BacteriaBacteroides Biviusn/an/a
BacteriaBacteroides Capillosuspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaBacteroides Distasonisn/an/a
BacteriaBacteroides Fragilisn/an/a
BacteriaBacteroides Ovatusn/an/a
BacteriaBacteroides Pyogenespeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaBacteroides Thetaiotamicronn/an/a
BacteriaBacteroides Vulgatusn/an/a
BacteriaBurkholderia Tropica MTo431Potato dextrose agarHeadspace trapping/ GC-MS
BacteriaCapnocytophaga Ochracea ATCC 33596n/an/a
BacteriaClostridium Bifermentansn/an/a
BacteriaClostridium Butyricumn/an/a
BacteriaClostridium Cadaverumn/an/a
BacteriaClostridium Difficilepeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaClostridium Fallaxn/an/a
BacteriaClostridium Histolyticumn/an/a
BacteriaClostridium Perfringenspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaClostridium Ramosumpeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaClostridium Septicumpeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaClostridium Sp.n/an/a
BacteriaClostridium Sporogenesn/an/a
BacteriaClostridium Tertiumn/an/a
BacteriaEnterococcus Faecalispeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaEscherichia Colin/an/a
BacteriaEubacterium Lentumpeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaFusobacterium Necrophorumpeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaFusobacterium Nucleatum ATCC 23726n/an/a
BacteriaFusobacterium Nucleatum ATCC 33568n/an/a
BacteriaFusobacterium Simiaepeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaHaemophilus InfluenzaeBlood agar/chocolate blood agaHS-SPME/GC-MS no
BacteriaKlebsiella PneumoniaeVF (peptone, NaCl) and VL broth (casein hydrolysate, yeast extract, beef extract, cysteine, glucose, NaCl)HS-SPME/GC-MS
BacteriaLactobacillus Acidophiluspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaLactobacillus Casei NCIB 8010n/an/a
BacteriaLactobacillus Plantarum NCIB 6376n/an/a
BacteriaLactobacillus Rhamnosus CIRM1436curd-based broth mediumGC/MSYes
BacteriaLactococcus Lactis DSM 20202n/an/a
BacteriaLeuconostoc Cremoris DSM 20346n/an/a
BacteriaLeuconostoc Dextranicum DSM 20484n/an/a
BacteriaLeuconostoc Oenos 19n/an/a
BacteriaLeuconostoc Oenos 30n/an/a
BacteriaLeuconostoc Oenos 36n/an/a
BacteriaLeuconostoc Oenos 37Dn/an/a
BacteriaLeuconostoc Oenos 7Bn/an/a
BacteriaLeuconostoc Oenos B66n/an/a
BacteriaLeuconostoc Oenos DSM 20252n/an/a
BacteriaLeuconostoc Oenos DSM 20255n/an/a
BacteriaLeuconostoc Oenos DSM 20257n/an/a
BacteriaLeuconostoc Oenos Lc5xn/an/a
BacteriaNocardia Sp.peptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaPediococcus Damnosus DSM 20331n/an/a
BacteriaPeptostreptococcus Anaerobicuspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaPeptostreptococcus Asaccharolyticuspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaPeptostreptococcus Prevotiipeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaPorphyromonas Gingivalis FDC381n/an/a
BacteriaPorphyromonas Gingivalis W83n/an/a
BacteriaPrevotella Intermedia ATCC 25261n/an/a
BacteriaPrevotella Loescheii ATCC 15930n/an/a
BacteriaPropionibacterium Acnespeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaPropionibacterium Propionicumpeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaProteus Mirabilispeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaPseudomonas Brassicacearum USB2104King's B AgarSPME-GC/MSNo
BacteriaPseudomonas Simiae AUNutrient broth; King's B agarGC/MSNo
BacteriaSalmonella Enterican/an/a
BacteriaSerratia Spp. B2675n/an/a
BacteriaSerratia Spp. B675n/an/a
BacteriaShigella Flexnerin/an/a
BacteriaStaphylococcus AureusVF (peptone, NaCl) and VL broth (casein hydrolysate, yeast extract, beef extract, cysteine, glucose, NaCl)HS-SPME/GC-MS
BacteriaStaphylococcus Epidermidispeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaStaphylococcus Sp.n/an/a
BacteriaStreptococcus Agalactiaepeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaStreptococcus DysgalactiaeGCMS DSQno
BacteriaStreptococcus PneumoniaeBlood agar/chocolate blood agaHS-SPME/GC-MS no
BacteriaStreptococcus Pyogenespeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaStreptococcus UberisGCMS DSQno
BacteriaStreptococcus Viridanspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaVeillonella Spp.n/an/a
FungiCandida Albicanspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
FungiCandida Tropicalisn/an/a
FungiMuscodor Albus CZ-620n/aHeadspace sampler/GC-MS
FungiPenicillium Aurantiogriseumn/an/a
Fungi Penicillium Camembertino
Fungi Penicillium Caseifulvumno
FungiSaccharomyces Cerevisiaesynthetic minimal mediumGC-MS, EIyes
FungiSaccharomyces Cerevisiae Y1001n/an/a
FungiTuber Aestivumn/an/a
FungiTuber Excavatumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
FungiTuber Melanosporumn/an/a


Butanoic Acid

Mass-Spectra

Compound Details

Synonymous names
propanecarboxylate
Buttersaeure
Propanecarboxylic acid
butanate
butanoate
butyrate
FERIUCNNQQJTOY-UHFFFAOYSA-N
propylformic acid
1-propanecarboxylate
acide butanoique
acide butyrique
Ethyacetic Acid
ethylacetic acid
Kyselina maselna
butanoic acid
BUA
Butanic acid
butoic acid
butyric acid
BUTYRIC_ACID
Honey robber
NATURAL BUTYRIC ACID
1-propanecarboxylic acid
1ugp
3umq
AC1Q2UNL
ethyl acetic acid
Sodium n-butyrate
1-butanoate
1-butyrate
2-butanoate
Butyric acid, analytical standard
n-Butanoic acid
n-Butyric acid
Buttersaeure [German]
Butyrate, sodium salt
1-butanoic acid
AC1L18UM
1-Butyric acid
n-C3H7COOH
Nat. Butyric Acid
GTPL1059
Kyselina maselna [Czech]
ACMC-1C12J
Butyric acid (natural)
CHEMBL14227
NSC8415
TNFa + Sodium Butyrate
UN2820
40UIR9Q29H
B0754
BDBM26109
butanoic acid, 4
Butyric Acid (Normal)
C4:0
CTK0H6694
HMDB00039
HSDB 940
TNFa + NaBut
V2319
WLN: QV3
Butyric acid, >=99%
DB03568
LS-443
RL00334
bmse000402
C00246
CCRIS 6552
LTBB001653
UNII-40UIR9Q29H
ZINC895132
DTXSID8021515
FEMA Number 2221
LP066716
N-butyric acid, ethyl acetic acid
NSC 8415
NSC-8415
OR034221
OR199535
OR253313
STL169349
UN 2820
CHEBI:30772
DSSTox_CID_1515
PROPYL, 3-CARBOXY-
AN-42840
ANW-15867
BP-21420
CCG-35836
DSSTox_GSID_21515
KB-48536
NCIMech_000707
SC-11907
DSSTox_RID_76192
LMFA01010004
MFCD00002814
AI3-15306
RTR-001881
TR-001881
AKOS000118961
Butyric acid, >=99%, FG
W-108732
Bio1_000444
Bio1_000933
Bio1_001422
BRN 0906770
FEMA No. 2221
FT-0623295
FT-0686717
C4:0 (Lipid numbers)
CH3-[CH2]2-COOH
I14-10596
Z955123634
NCI60_001424
Tox21_202382
Tox21_300164
107-92-6
F2191-0094
1977-33-9
MCULE-4116382006
NCGC00247914-01
NCGC00247914-02
NCGC00253919-01
NCGC00259931-01
Butyric acid, 99% 100ml
CAS-107-92-6
EINECS 203-532-3
Butyric acid, SAJ special grade, >=99.5%
Butyric acid [UN2820] [Corrosive]
Butyric acid, natural, >=99%, FCC, FG
MolPort-001-769-669
24113-EP2272827A1
24113-EP2275401A1
24113-EP2281819A1
24113-EP2284146A2
24113-EP2284147A2
24113-EP2292611A1
24113-EP2292619A1
24113-EP2298763A1
24113-EP2298772A1
24113-EP2305633A1
24113-EP2305659A1
24113-EP2305808A1
24113-EP2308839A1
24113-EP2311810A1
24113-EP2311818A1
24113-EP2311825A1
24113-EP2311840A1
24113-EP2314590A1
24113-EP2380661A2
31560-EP2292597A1
31560-EP2295053A1
31560-EP2308858A1
31560-EP2311816A1
31560-EP2311817A1
81544-EP2275407A1
81544-EP2305687A1
81544-EP2305808A1
81544-EP2305825A1
Butyric acid [UN2820] [Corrosive]
butanoic acid, butanic acid, n-butyric acid, ethylacetic acid, propylformic acid, 1-propanecarboxylic acid
4-02-00-00779 (Beilstein Handbook Reference)
9B27B3D0-9643-40EC-9A5F-7CA1A6ED7F9F
InChI=1/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6
Microorganism:

Yes

IUPAC namebutanoic acid
SMILESCCCC(=O)O
InchiInChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)
FormulaCH3CH2CH2COOH
PubChem ID264
Molweight88.106
LogP0.92
Atoms14
Bonds13
H-bond Acceptor2
H-bond Donor1
Chemical ClassificationAcids carboxylic acids

mVOC Specific Details

Volatilization
The Henry's Law constant for n-butanoic acid is measured as 5.35X10-7 atm-cu m/mole(1). This Henry's Law constant indicates that n-butanoic acid is expected to volatilize from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 64 days(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 471 days(SRC). A pKa of 4.82(3) indicates n-butanoic acid will exist almost entirely in the anion form at pH values of 5 to 9 and therefore volatilization from water surfaces is not expected to be an important fate process(4). n-Butanoic acid's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). n-Butanoic acid is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 1.65 mm Hg(5).
Literature: (1) Butler JAV, Ramchandani CN; The Solubility of Non-Electrolytes. Part 2. J Chem Soc pp. 1952-5 (1935) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Riddick JA et al; Organic Solvents. Techniques of Chemistry 4th ed. New York, NY, Wiley-Interscience 2 pp. 1325 (1986) (4) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000) (5) Lide DR, ed; CRC Handbook of Chemistry and Physics. 76th ed. Boca Raton, FL: CRC Press (1995)
Soil Adsorption
The Koc of n-butanoic acid is estimated as 64(SRC), using a log Kow of 0.79(1) and a regression-derived equation(2). Experimental Koc values for n-butanoic acid on a clastic mud (3.5% organic carbon), a lateritic muddy sand (1.3% organic carbon), and a fine carbonate sand (0.17% organic carbon) were 19.1, 27.6, and 14.7, respectively(3). According to a classification scheme(4), these estimated and experimental Koc values suggest that n-butanoic acid is expected to have very high to high mobility in soil. The percent of n-butanoic acid sorbed to a kalonite or montmorillonite clay at 22 deg C was 14.0% and 19.9% after 48 hours, respectively, which increased to 31.4% and 24.2%, respectively, after 144 hours(5). In a field study in which 100 ppm n-butanoic acid was injected underground, the retardation, relative to the linear ground-water velocity, was calculated to be 3%(6). N-butanoic acid is listed as a compound displaying an L-type adsorption isotherm, indicating that specific binding sites may be involved(7). Experimental studies in indicate that adsorption of n-butanoic acid to moist soil is dominated by attractive forces between the compound and soil and not by hydrophobic interactions(8). The pKa of n-butanoic acid is 4.82(9), indicating that this compound will primarily exist in the anion in the environment and anions generally do not adsorb more strongly to soils containing organic carbon and clay than their neutral counterparts(10).
Literature: (1) Sansone FJ et al; Geochim Cosmochim Acta 51: 1889-96 (1987) (2) Swann RL et al; Res Rev 85: 17-28 (1983) (3) Hemphill L et al; Proc 18th Indust Waste Conf 18: 204-17 (1964) (4) Sutton PA, Barker JF; Ground Water 23: 10-6 (1985) (5) Weber JB, Miller CT; Reactions and Movement of Organic Chemicals in Soils, SSSA Spec Publ No. 22: 305-33 (1989) (6) Ulrich H et al; Env Sci Tech 22: 37-41 (1988) (7) Riddick JA et al; Organic Solvents. Techniques of Chemistry 4th ed. New York, NY, Wiley-Interscience 2:pp. 1325 (1986) (8) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000)
Vapor Pressure
PressureReference
1.65 mm Hg at 25 deg CLide, D.R. (ed.). CRC Handbook of Chemistry and Physics. 76th ed. Boca Raton, FL: CRC Press Inc., 1995-1996., p. 6-85
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaEscherichia Colin/aTait et al., 2014
BacteriaKlebsiella Pneumoniaen/aTait et al., 2014
BacteriaLactobacillus Casei NCIB 8010n/aTracey and Britz, 1989
BacteriaLactobacillus Paracasei CIRM849naMajorero cheesePogačić et al., 2016
BacteriaLactobacillus Plantarum NCIB 6376n/aTracey and Britz, 1989
BacteriaLactococcus Lactis DSM 20202n/aTracey and Britz, 1989
BacteriaLeuconostoc Cremoris DSM 20346n/aTracey and Britz, 1989
BacteriaLeuconostoc Dextranicum DSM 20484n/aTracey and Britz, 1989
BacteriaLeuconostoc Mesenteroides DSM 20343n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos B66n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 19n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 30n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 36n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 37Dn/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 7Bn/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos DSM 20252n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos DSM 20255n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos DSM 20257n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos Lc5xn/aTracey and Britz, 1989
BacteriaLeuconostoc Paramesenteroides DSM 20288n/aTracey and Britz, 1989
BacteriaPediococcus Damnosus DSM 20331n/aTracey and Britz, 1989
BacteriaStaphylococcus Aureusn/aTait et al., 2014
BacteriaStaphylococcus Sciuriinduced E. balteatus ovipositionfrom the gut flora of pea aphid Acyrthosiphon pisum honeydewLeroy et al., 2011
BacteriaStaphylococcus Sp.n/aSchulz and Dickschat, 2007
Fungi Polysporus SulfureusHolighaus et al. 2015
BacteriaClostridium Difficileoutbreak 2006 UKRees et al 2016
BacteriaActinomyces Naeslundiiclinical exudatesJulak et al. 2003
BacteriaClostridium Bifermentansclinical exudatesJulak et al. 2003
BacteriaClostridium Butyricumn/aWiggins et al., 1985
BacteriaClostridium Cadaverumn/aWiggins et al., 1985
BacteriaClostridium Fallaxn/aWiggins et al., 1985
BacteriaClostridium Perfringensclinical exudatesJulak et al. 2003
BacteriaClostridium Septicumclinical exudatesJulak et al. 2003
BacteriaClostridium Sp.n/aStotzky and Schenk, 1976
BacteriaClostridium Sporogenesn/aWiggins et al., 1985
BacteriaClostridium Tertiumn/aWiggins et al., 1985
BacteriaCoagulase Negative Staphylococcimilk of cowsHettinga et al 2010
BacteriaEnterobacter Cloacaeclinical exudatesJulak et al. 2003
BacteriaEscherichia Colimilk of cowsHettinga et al 2010
BacteriaEubacterium Lentumclinical exudatesJulak et al. 2003
BacteriaFusobacterium Necrophorumclinical exudatesJulak et al. 2003
BacteriaFusobacterium NucleatumInhibition of proliferation and cytokine production in Lymphocyte cells.Kurita-Ochiai et al., 1995
BacteriaFusobacterium Nucleatum ATCC 23726n/aKurita-Ochiai et al., 1995
BacteriaFusobacterium Nucleatum ATCC 33568n/aKurita-Ochiai et al., 1995
BacteriaFusobacterium Simiaeclinical exudatesJulak et al. 2003
BacteriaLactobacillus Acidophilusclinical exudatesJulak et al. 2003
BacteriaPeptococcus Nigerclinical exudatesJulak et al. 2003
BacteriaPeptostreptococcus Anaerobicusclinical exudatesJulak et al. 2003
BacteriaPeptostreptococcus Asaccharolyticusclinical exudatesJulak et al. 2003
BacteriaPeptostreptococcus Prevotiiclinical exudatesJulak et al. 2003
BacteriaPorphyromonas GingivalisInhibition of proliferation and cytokine production in Lymphocyte cells.Kurita-Ochiai et al., 1995
BacteriaPorphyromonas Gingivalis FDC381n/aKurita-Ochiai et al., 1995
BacteriaPorphyromonas Gingivalis W83n/aKurita-Ochiai et al., 1995
BacteriaPrevotella Intermedia ATCC 25261n/aKurita-Ochiai et al., 1995
BacteriaPrevotella LoescheiiInhibition of proliferation and cytokine production in Lymphocyte cells.Kurita-Ochiai et al., 1995
BacteriaPrevotella Loescheii ATCC 15930n/aKurita-Ochiai et al., 1995
BacteriaStreptococcus Dysgalactiaemilk of cowsHettinga et al 2010
FungiCandida Albicansclinical exudatesJulak et al. 2003
FungiTuber Aestivumn/aT. melanosporum was from the cultivated truffle zones in the province and T. aestivum from the natural truffle zones in the same regionCullere et al., 2010
FungiTuber Melanosporumn/aT. melanosporum was from the cultivated truffle zones in the province and T. aestivum from the natural truffle zones in the same regionCullere et al., 2010
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaEscherichia ColiBHI Broth/ TS Broth/Glucose EF base brothGC-MS /Polar GC Column
BacteriaKlebsiella PneumoniaeBHI Broth/ TS Broth/Glucose EF base brothGC-MS /Polar GC Column
BacteriaLactobacillus Casei NCIB 8010n/an/a
BacteriaLactobacillus Paracasei CIRM849curd-based broth mediumGC/MSYes
BacteriaLactobacillus Plantarum NCIB 6376n/an/a
BacteriaLactococcus Lactis DSM 20202n/an/a
BacteriaLeuconostoc Cremoris DSM 20346n/an/a
BacteriaLeuconostoc Dextranicum DSM 20484n/an/a
BacteriaLeuconostoc Mesenteroides DSM 20343n/an/a
BacteriaLeuconostoc Oenos B66n/an/a
BacteriaLeuconostoc Oenos 19n/an/a
BacteriaLeuconostoc Oenos 30n/an/a
BacteriaLeuconostoc Oenos 36n/an/a
BacteriaLeuconostoc Oenos 37Dn/an/a
BacteriaLeuconostoc Oenos 7Bn/an/a
BacteriaLeuconostoc Oenos DSM 20252n/an/a
BacteriaLeuconostoc Oenos DSM 20255n/an/a
BacteriaLeuconostoc Oenos DSM 20257n/an/a
BacteriaLeuconostoc Oenos Lc5xn/an/a
BacteriaLeuconostoc Paramesenteroides DSM 20288n/an/a
BacteriaPediococcus Damnosus DSM 20331n/an/a
BacteriaStaphylococcus AureusBHI Broth/ TS Broth/Glucose EF base brothGC-MS /Polar GC Column
BacteriaStaphylococcus Sciuri872 liquid mediumSPME-GC/MS
BacteriaStaphylococcus Sp.n/an/a
Fungi Polysporus Sulfureusno
BacteriaClostridium Difficilebrain heart infusionGCxGC-TOF-MSyes
BacteriaActinomyces Naeslundiipeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaClostridium Bifermentanspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaClostridium Butyricumn/an/a
BacteriaClostridium Cadaverumn/an/a
BacteriaClostridium Fallaxn/an/a
BacteriaClostridium Perfringenspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaClostridium Septicumpeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaClostridium Sp.n/an/a
BacteriaClostridium Sporogenesn/an/a
BacteriaClostridium Tertiumn/an/a
BacteriaCoagulase Negative StaphylococciGCMS DSQno
BacteriaEnterobacter Cloacaepeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaEscherichia ColiGCMS DSQno
BacteriaEubacterium Lentumpeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaFusobacterium Necrophorumpeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaFusobacterium Nucleatumn/an/a
BacteriaFusobacterium Nucleatum ATCC 23726n/an/a
BacteriaFusobacterium Nucleatum ATCC 33568n/an/a
BacteriaFusobacterium Simiaepeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaLactobacillus Acidophiluspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaPeptococcus Nigerpeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaPeptostreptococcus Anaerobicuspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaPeptostreptococcus Asaccharolyticuspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaPeptostreptococcus Prevotiipeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaPorphyromonas Gingivalisn/an/a
BacteriaPorphyromonas Gingivalis FDC381n/an/a
BacteriaPorphyromonas Gingivalis W83n/an/a
BacteriaPrevotella Intermedia ATCC 25261n/an/a
BacteriaPrevotella Loescheiin/an/a
BacteriaPrevotella Loescheii ATCC 15930n/an/a
BacteriaStreptococcus DysgalactiaeGCMS DSQno
FungiCandida Albicanspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
FungiTuber Aestivumn/aGas chromatography-olfactometry (GC-O)
FungiTuber Melanosporumn/aGas chromatography-olfactometry (GC-O)


Compound Details

Synonymous names
Caprylaldehyde
Caprylaldehyd
Kaprylaldehyd
Octanaldehyde
Octylaldehyd
OCTYLALDEHYDE
Oktylaldehyd
Octaldehyde
Caprylic aldehyde
NUJGJRNETVAIRJ-UHFFFAOYSA-N
Octanoic aldehyde
Albumin tannate
n-Caprylaldehyde
n-Octanaldehyde
Octanal
Octyl aldehydes
Oktanal
n-Octaldehyde
Octyl aldehyde
1-Caprylaldehyde
Antifoam-LF
1-Octylaldehyde
n-CAPRYLIC ALDEHYDE
n-Octanal
n-Octylal
Octanal, analytical standard
1-Octaldehyde
n-Octyl aldehyde
Aldehyde C8
1-octanal
Octanal, tech
AC1Q2VW5
n -octanal
ACMC-1BNV4
Octanal (natural)
AC1L199S
ALDEHIDO C-8
Aldehyde C-8
C-8 aldehyde
KSC176O0J
U306
CHEMBL18407
NSC1508
NSC8969
octan-1-al
Octanal, tech.
SCHEMBL28601
CTK0H6704
HMDB01140
O0044
Octanal, 99%
QSPL 183
WLN: VH7
NE10467
RP19811
bmse000851
C01545
HSDB 5147
XGE9999H19
DTXSID3021643
LP070181
LS-2994
NSC 1508
NSC-1508
NSC-8969
SBB059871
CHEBI:17935
DSSTox_CID_1643
UNII-XGE9999H19
ZINC1529222
AN-43519
ANW-18192
DSSTox_GSID_21643
KB-59271
TRA0069032
BDBM50028817
DSSTox_RID_76257
LMFA06000028
MFCD00007029
AI3-03961
DB-046356
RTR-003752
ST51046136
TR-003752
AKOS009031567
J-660019
Q-200605
BRN 1744086
FEMA No. 2797
FT-0626917
FT-0631629
FT-0631722
FT-0673199
I14-13649
EN300-19768
Tox21_201415
Tox21_300337
124-13-0
Octanal, >=95%, FCC, FG
MCULE-7111365457
NCGC00247997-01
NCGC00247997-02
NCGC00254427-01
NCGC00258966-01
CAS-124-13-0
EINECS 204-683-8
Octanal, natural, >=95%, FCC, FG
MolPort-001-783-783
97569-EP2305662A1
97569-EP2374783A1
97569-EP2377841A1
97723-EP2287158A1
97723-EP2305662A1
4-01-00-03337 (Beilstein Handbook Reference)
InChI=1/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H
Microorganism:

Yes

IUPAC nameoctanal
SMILESCCCCCCCC=O
InchiInChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3
FormulaC8H16O
PubChem ID454
Molweight128.215
LogP2.54
Atoms25
Bonds24
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationAldehydes

mVOC Specific Details

Boiling Point
DegreeReference
171 deg CLide, D.R. CRC Handbook of Chemistry and Physics 88TH Edition 2007-2008. CRC Press, Taylor & Francis, Boca Raton, FL 2007, p. 3-402
Volatilization
The Henry's Law constant for octylaldehyde is 5.14X10-4 atm-cu m/mole(1). This Henry's Law constant indicates that octylaldehyde is expected to volatilize from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 5 hrs(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 5 days(SRC). Octylaldehyde's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). The potential for volatilization of octylaldehyde from dry soil surfaces may exist based upon a vapor pressure of 1.18 mm Hg(3).
Literature: (1) Buttery RG et al; J Agric Food Chem 17: 385-9 (1969) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals: Data Compilation. Design Inst Phys Prop Data, Amer Inst Chem Eng. Hemisphere Publ Corp, NY, NY, 4 Vol (1987)
Soil Adsorption
The Koc of octylaldehyde is estimated as 130(SRC), using a water solubility of 560 mg/L(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that octylaldehyde is expected to have high mobility in soil.
Literature: (1) Yalkowsky SH, Dannenfelser RM; Aquasol Database of Aqueous Solubility. V5. College of Pharmacy, University of Arizona-Tucson, AZ. PC Version (1992) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 4-5 (1990) (3) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
1.18 mm Hg at 25 deg C (est)Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaBiofilms A (Rivularia Sp./Calothrix Parietina Community)n/aHoeckelmann et al., 2004
BacteriaCalothrix Parietina PCC 6303n/aHoeckelmann et al., 2004
BacteriaCalothrix Sp.n/aHoeckelmann et al., 2004
BacteriaClostridium Difficileoutbreak 2006 UKRees et al 2016
BacteriaLactobacillus Rhamnosus CIRM1436naDomiati cheesePogačić et al., 2016
BacteriaPhormidium Sp.n/aHoeckelmann et al., 2004
BacteriaPlectonema Notatumn/aHoeckelmann et al., 2004
BacteriaPlectonema Sp.n/aHoeckelmann et al., 2004
BacteriaRivularia Sp.n/aHoeckelmann et al., 2004
BacteriaTolypothrix Distortan/aHoeckelmann et al., 2004
FungiFomes Fomentarius160-year-old beech forest,51°46´N 9°34´E,Solling,low mountain range,central GermanyHolighaus et al. 2014
FungiTrichoderma VirideHung et al., 2013
FungiTuber Aestivumn/aAgricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).Diaz et al., 2003
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaBiofilms A (Rivularia Sp./Calothrix Parietina Community)n/an/a
BacteriaCalothrix Parietina PCC 6303n/an/a
BacteriaCalothrix Sp.n/an/a
BacteriaClostridium Difficilebrain heart infusionGCxGC-TOF-MSyes
BacteriaLactobacillus Rhamnosus CIRM1436curd-based broth mediumGC/MSYes
BacteriaPhormidium Sp.n/an/a
BacteriaPlectonema Notatumn/an/a
BacteriaPlectonema Sp.n/an/a
BacteriaRivularia Sp.n/an/a
BacteriaTolypothrix Distortan/an/a
FungiFomes FomentariusGC-MS (SIM)yes
FungiTrichoderma VirideMalt extract agar Headspace volatiles collected with colomn/TD-GC-MSYes
FungiTuber Aestivumn/aHeadspace solid-phase microextraction (HS-SPME) combined with GC-MS


Methanol

Mass-Spectra

Compound Details

Synonymous names
Monohydroxymethane
Hydroxymethylidyne radical
Hydroxymethane
Hydroxymethyl
Methylalcohol
Methylalkohol
Bieleski's solution
Eureka Products Criosine Disinfectant
ADSJRDYXKYXFKM-UHFFFAOYSA-N
Alcool methylique
carbinol
Carbonal
Columbian spirits
Ideal Concentrated Wood Preservative
Metanolo
methanol
Methylol
OKKJLVBELUTLKV-UHFFFAOYSA-N
OXYMETHYLENE BRIDGING GROUP
Pyroxylic spirits
Alcool metilico
Alkohol metylowy
Colonial Spirit
Colonial spirits
Columbian Spirit
hydroxyl carbon
menthol crystal
Metanol
Methanol cluster
Methyl hydroxide
Methylic alcohol
Metylowy alkohol
Pyroxylic spirit
RFPDX@
MeOH
Methanol-water mixture
Methoxy Group
methyl alcohol
Methyl hydrate
MetOH
Wood
Methanol NF
Methanol, analytical standard
Methanol, Environmental Grade
MOH
OMB
OME
Pyro alcohol
Solutions, Bieleski's
wood alcohol
Wood naphtha
Wood spirit
CH3OH
Freers Elm Arrester
JandaJel™-OH
Methanol HPLC Gradient Grade
methanol-
Methanol, anhydrous
Methanol, Biograde
Methanol, ultrapure, Spectrophotometric Grade
AC1O5DUN
CH4O
Eureka Products, Criosine
Methanol Reagent Grade ACS
Alcohol, methyl
Methanol LC-MS
Methanol, NMR reference standard
Spirit of wood
Wilbur-Ellis Smut-Guard
Methylalkohol [German]
Nat. Methanol
1 -Napthaldehyde
AC1Q41DX
HYD-CH2
Methanol (Recovered)
Methanol, ACS Grade
Methanol, HPLC grade
Methanol, suitable for determination of dioxins
ACMC-1C6GT
Alcool methylique [French]
Metanol [Spanish]
Metanolo [Italian]
Methanol, BioReagent, suitable for protein sequencing
Methanol, for HPLC
Methanol, or methyl alcohol
Methanol, SAJ special grade
Surflo-B17
AC1L1A92
Alcool metilico [Italian]
HSDB 93
KSC272E0H
methanol (methyl alcohol)
Methanol (Peptide Grade)
Methanol GC, for residue analysis
Methanol, low water for titration
Methanol, pharmaceutical secondary standard; traceable to USP
Metylowy alkohol [Polish]
UNII-N4G9GAT76C component OKKJLVBELUTLKV-UHFFFAOYSA-N
8292AF
CB0177
CHEMBL14688
Methanol, spectrophotometric grade, >=99%
Methanol, ultrapure, HPLC Grade
UN1230
CTK1H2203
HMDB01875
M0097
M0628
WLN: Q1
Y4S76JWI15
Methyl alcohol (NF)
Methyl alcohol [NF]
NSC85232
RL04579
X-Cide 402 Industrial Bactericide
bmse000294
C00132
CCRIS 2301
Coat-B1400
D02309
LTBB002976
Rcra waste number U154
UNII-Y4S76JWI15
DTXSID2021731
LS-1564
Methanol, Absolute - Acetone free
OR034284
OR079735
OR242169
OR283105
OR325435
UN 1230
300138X
CHEBI:17790
Columbian spirits
DSSTox_CID_1731
Methyl alcohol, United States Pharmacopeia (USP) Reference Standard
AN-41892
ANW-42510
DSSTox_GSID_21731
Methanol solution, technical grade, 95%
NSC 85232
NSC-85232
SC-46858
Caswell No. 552
DSSTox_RID_76297
Methanol, LR, >=99%
MFCD00004595
AI3-00409
RTR-022695
TR-022695
AKOS000269045
EPA Pesticide Chemical Code 053801
Epitope ID:116865
Methanol, >=99.8%, for chromatography
Methanol, ACS spectrophotometric grade, >=99.9%
Methanol, anhydrous, >=99.5%
Methanol, Laboratory Reagent, >=99.6%
RCRA waste no. U154
FT-0623465
FT-0628297
Methanol, anhydrous, 99.8%
Methanol, purification grade, 99.8%
67-56-1
I14-12647
Methanol, >=99.8%, suitable for absorption spectrum analysis
Tox21_111094
Tox21_202523
Methanol with 0.1% trifluoroacetic acid, tested for UHPLC-MS
Methanol, ACS reagent, >=99.8%
Methanol, AR, >=99.5%
Methanol, HPLC gradient, 99.9%
Methanol, UV HPLC spectroscopic, 99.9%
CAS-67-56-1
Methanol, 99.8%, ACS reagent
Methanol, 99% 500ml
Methanol, for HPLC, >=99.8%
Methanol, for HPLC, >=99.9%
Methanol, HPLC Plus, >=99.9%
Methanol, JIS special grade, >=99.8%
Methanol, PRA grade, >=99.9%
MCULE-1370061678
Methanol solution, for protein sequence analysis, ~50% in H2O
Methanol, SAJ first grade, >=99.5%
NCGC00091172-01
NCGC00260072-01
EINECS 200-659-6
54841-71-3
Methanol, suitable for protein sequencing, BioReagent, >=99.93%
170082-17-4
InChI=1/CH4O/c1-2/h2H,1H
Residual Solvent Class 2 - Methanol, United States Pharmacopeia (USP) Reference Standard
Methanol, for HPLC, gradient grade, >=99.9%
Methanol, for residue analysis, suitable for 5000 per JIS
MolPort-000-871-956
1173023-83-0
Methanol, HPLC Plus, >=99.9%, poly-coated bottles
Methanol, semiconductor grade PURANAL(TM) (Honeywell 17824)
Methanol solution, contains 0.1 % (v/v) trifluoroacetic acid
Methanol, p.a., 99.8%
Methanol, p.a., 99.9%
Methanol solution, contains 0.50 % (v/v) triethylamine
Methanol, for HPLC, gradient grade, 99.93%
Methanol, semiconductor grade VLSI PURANAL(TM) (Honeywell 17744)
A(3/4)(3/4)<<
Methanol, Vetec(TM) reagent grade, anhydrous, >=99.8%
Methanol solution, (Methanol:Dichloromethane 1:1 (v/v))
Methanol solution, (Methanol:Acetonitrile 1:1 (v/v))
Methanol solution, (Methanol:Dimethyl sulfoxide 1:1 (v/v))
Methanol solution, contains 0.10 % (v/v) formic acid
Methanol, or methyl alcohol [UN1230] [Flammable liquid, Poison]
Methanol, for HPLC, gradient grade, >=99.8% (GC)
Methanol, for HPLC, gradient grade, suitable as ACS-grade LC reagent, >=99.9%
Methanol, or methyl alcohol [UN1230] [Flammable liquid, Poison]
Methanol, suitable for 300 per JIS, >=99.8%, for residue analysis
Methanol, puriss., meets analytical specification of Ph Eur, >=99.7% (GC)
Methanol, suitable for 1000 per JIS, >=99.8%, for residue analysis
Moisture in methanol, 93 mg/kg, NIST(R) SRM(R) 8509
Methanol, puriss. p.a., absolute, ACS reagent, >=99.8% (GC)
Moisture in methanol, 325 mg/kg, NIST(R) SRM(R) 8510
Methanol solution, contains 0.10 % (v/v) trifluoroacetic acid, 10 % (v/v) water
Methanol solution, contains 0.1 % (v/v) trifluoroacetic acid, 5 % (v/v) water, for HPLC
Methanol solution, for HPLC, contains 10 % (v/v) water, 0.1 % (v/v) trifluoroacetic acid
Methanol, p.a., ACS reagent, reag. ISO, reag. Ph. Eur., 99.9%
JandaJel(TM)-OH, 50-100 mesh, extent of labeling: 1.0 mmol/g OH loading, 2 % cross-linked
JandaJel(TM)-OH, 100-200 mesh, extent of labeling: 1.0 mmol/g OH loading, 2 % cross-linked
JandaJel(TM)-OH, 200-400 mesh, extent of labeling: 1.0 mmol/g OH loading, 2 % cross-linked
Methanol solution, NMR reference standard, 4% in methanol-d4 (99.8 atom % D), NMR tube size 3 mm x 8 in.
Methanol solution, NMR reference standard, 4% in methanol-d4 (99.8 atom % D), NMR tube size 5 mm x 8 in.
Methanol, puriss. p.a., ACS reagent, reag. ISO, reag. Ph. Eur., >=99.8% (GC)
Microorganism:

Yes

IUPAC namemethanol
SMILESCO
InchiInChI=1S/CH4O/c1-2/h2H,1H3
FormulaCH3OH
PubChem ID887
Molweight32.042
LogP-0.52
Atoms6
Bonds5
H-bond Acceptor1
H-bond Donor1
Chemical ClassificationAlcohols

mVOC Specific Details

Volatilization
The measured Henry's Law constant for methanol at 25 deg C is 4.55X10-6 atm-cu m/mole(SRC)(1). This Henry's Law constant indicates that methanol is expected to volatilize from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 4.6 days(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 35 days(SRC). Methanol's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). The potential for volatilization of methanol from dry soil surfaces may exist(SRC) based upon a vapor pressure of 127 mm Hg(3).
Literature: (1) Gaffney JS et al; Environ Sci Technol 21: 519-23 (1987) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Boublik T et al, eds; The Vapour Pressures of Pure Substances. 2nd rev ed. Amsterdam: Elsevier (1984)
Soil Adsorption
The measured Koc for methanol is reported to be 2.75(1). According to a classification scheme(2), this estimated Koc value suggests that methanol is expected to have very high mobility in soil(SRC).
Literature: (1) Schuurmann G et al; Environ Sci Technol (supplemental material) 40: 7005-7011 (2006) (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
127 mm Hg at 25 deg CBoublik, T., Fried, V., and Hala, E., The Vapour Pressures of Pure Substances. Second Revised Edition. Amsterdam: Elsevier, 1984.
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaClostridium Difficile R002nastool specimens, from patients infected with clostridium difficileKuppusami et al., 2015
BacteriaClostridium Difficile R013nastool specimens, from patients infected with clostridium difficileKuppusami et al., 2015
BacteriaClostridium Difficile R014/R020nastool specimens, from patients infected with clostridium difficileKuppusami et al., 2015
BacteriaClostridium Difficile R026nastool specimens, from patients infected with clostridium difficileKuppusami et al., 2015
BacteriaClostridium Difficile R027nastool specimens, from patients infected with clostridium difficileKuppusami et al., 2015
BacteriaClostridium Difficile R076nanaKuppusami et al., 2015
BacteriaClostridium Difficile R078nastool specimens, from patients infected with clostridium difficileKuppusami et al., 2015
BacteriaClostridium Difficile R087nastool specimens, from patients infected with clostridium difficileKuppusami et al., 2015
BacteriaClostridium Sp.n/aStotzky and Schenk, 1976
BacteriaEscherichia Colin/aBunge et al., 2008
BacteriaSalmonella Enterican/aBunge et al., 2008
BacteriaShigella Flexnerin/aBunge et al., 2008
FungiCandida Tropicalisn/aBunge et al., 2008
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaClostridium Difficile R002brain heart infusion agar with 7% horse bloodPTR-ToF-MSNo
BacteriaClostridium Difficile R013brain heart infusion agar with 7% horse bloodPTR-ToF-MSNo
BacteriaClostridium Difficile R014/R020brain heart infusion agar with 7% horse bloodPTR-ToF-MSNo
BacteriaClostridium Difficile R026brain heart infusion agar with 7% horse bloodPTR-ToF-MSNo
BacteriaClostridium Difficile R027brain heart infusion agar with 7% horse bloodPTR-ToF-MSNo
BacteriaClostridium Difficile R076brain heart infusion agar with 7% horse bloodPTR-ToF-MSNo
BacteriaClostridium Difficile R078brain heart infusion agar with 7% horse bloodPTR-ToF-MSNo
BacteriaClostridium Difficile R087brain heart infusion agar with 7% horse bloodPTR-ToF-MSNo
BacteriaClostridium Sp.n/an/a
BacteriaEscherichia Colin/an/a
BacteriaSalmonella Enterican/an/a
BacteriaShigella Flexnerin/an/a
FungiCandida Tropicalisn/an/a


Octan-1-ol

Mass-Spectra

Compound Details

Synonymous names
octylalcohol
KBPLFHHGFOOTCA-UHFFFAOYSA-N
caprylic alcohol
Heptyl carbinol
octanol
Octilin
Capryl alcohol
Octyl alcohol
octyl-alcohol
Primary octyl alcohol
1-Hydroxyoctane
1-hydroxyoctyl
n-Caprylic alcohol
N-octanol
Octyl alcohol normal-primary
AC1L1AEQ
n-Capryl alcohol
n-Heptyl carbinol
OC9
Alcohol C8
C8 alcohol
n-Octyl alcohol
N-octyl-alcohol
1-octanol
1-Oktanol
Lorol C8
Octyl alcohol, primary
Sipol L8
1-Octyl alcohol
2-Capryl alcohol
AC1Q2WB6
Alfol 8
EPAL 8
Octyl alcohol, normal-primary
Off-Shoot T
Off-shoot-T
Prim-n-octyl alcohol
SCHEMBL8822
1-Octanol, analytical standard
Alcohol C-8
Alcohol, C8
Fair 85
GTPL4278
KSC176Q9D
Lorol 20
CHEMBL26215
NSC9823
Octan-1-ol
Octyl alcohol (natural)
BDBM22606
c0045
CTK0H6891
Fatty alcohol(C8)
HMDB01183
HSDB 700
O0036
O0212
Octanol (all isomers)
WLN: Q8
Dytol M-83
RL00475
2-Octanol ~99%
bmse000970
bmse000980
C00756
C6-12 Alcohols
CCRIS 9099
Emery 3322
Emery 3324
HMS3039O07
n-Octan-1-ol
C6-C12 Alkyl alcohol
DTXSID7021940
FEMA Number 2800
LP064439
LP069551
LS-2996
NSC 9823
NSC-9823
octan-1-ol;
Octanol-(1)
OR000625
SBB059902
STL264193
UNII-6X61I5U3A4 component KBPLFHHGFOOTCA-UHFFFAOYSA-N
ACMC-2099b5
CHEBI:16188
DSSTox_CID_1940
ZINC1532735
AN-43095
ANW-16335
BP-21329
Caswell No. 456E
Caswell No. 611A
DSSTox_GSID_21940
EBD2203381
NV1779205D
TRA0009495
Alcohols, C6-12
DSSTox_RID_76416
LMFA05000130
MFCD00002988
AI3-02169
Lorol C 8-98
RTR-002327
ST51046170
TR-002327
UNII-NV1779205D
1-Octanol, ACS spectrophotometric grade, >=99%
AKOS000120100
EPA Pesticide Chemical Code 079029
EPA Pesticide Chemical Code 079037
J-002650
1-Octanol, anhydrous, >=99%
FEMA No. 2800
FT-0608179
MLS001055318
SMR000673567
I14-17870
(C6-C12) Alkyl alcohol
Tox21_201373
Tox21_300096
1-Octanol, ACS reagent, >=99%
111-87-5
F0001-0248
Mixed fatty alcohols (C6-C12)
Z1262253001
1-Octanol, for HPLC, >=99%
MCULE-2656577895
NCGC00091003-01
NCGC00091003-02
NCGC00091003-03
NCGC00091003-04
NCGC00091003-05
NCGC00254099-01
NCGC00258924-01
Octan-2-ol 98+ %
CAS-111-87-5
EINECS 203-917-6
EINECS 266-920-1
EINECS 271-642-9
1-Octanol, natural, >=98%, FCC
1-Octanol, ReagentPlus(R), 99%
12676-73-2
67700-96-3
68603-15-6
SDA 13-060-00
220713-26-8
1-Octanol, >=98%, FCC, FG
1-Octanol, 99% 500ml
MolPort-001-787-163
1-Octanol, JIS special grade, >=98.0%
1-Octanol, SAJ first grade, >=75.0%
1-Octanol, Vetec(TM) reagent grade, 98%
81301-EP2270018A1
81301-EP2272817A1
81301-EP2289891A2
81301-EP2305687A1
81301-EP2305825A1
81301-EP2380568A1
Alcohols, C8-18 and C18-unsatd.
103517-EP2270018A1
103517-EP2275416A1
103517-EP2287158A1
103517-EP2298313A1
103517-EP2301924A1
(C8-C18) and (C18) Unsaturatedalkyl alcohol
1-Octanol, puriss., >=99.5% (GC)
958E4752-AAC3-4F72-A0BF-02D95F9E8071
InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H
Microorganism:

Yes

IUPAC nameoctan-1-ol
SMILESCCCCCCCCO
InchiInChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3
FormulaC8H18O
PubChem ID957
Molweight130.231
LogP2.58
Atoms27
Bonds26
H-bond Acceptor1
H-bond Donor1
Chemical ClassificationAlcohols Alcohol

mVOC Specific Details

Volatilization
The Henry's Law constant for 1-octanol is reported as 2.5X10-5 atm-cu m/mole(1). This Henry's Law constant indicates that 1-octanol is expected to volatilize from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 43 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 17 days(SRC). 1-Octanol's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). 1-Octanol is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 0.0794 mm Hg(3).
Literature: (1) Yaws CL et al; Waste Manag 17: 541-7 (1997) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Daubert TE, Danner RP; Data Compilation, Tables of Properties of Pure Cmpds, Design Inst for Phys Prop Data, Am Inst for Phys Prop Data, New York, NY (1989)
Soil Adsorption
The Koc of 1-octanol is reported as 38(1). According to a classification scheme(2), this Koc value suggests that 1-octanol is expected to have very high mobility in soil(SRC).
Literature: (1) Schuumann G et al; Environ Sci Technol 40 :7005-11 (2006) (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
7.94X10-2 mm Hg at 25 deg C (est)Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaArthrobacter Agilis UMCV2narhizosphere of maize plantsVelázquez-Becerra et al.,2011
BacteriaCitrobacter Freundii ATCC 33128American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology LaboratoryElgaali et al. 2002
BacteriaClostridium Difficileoutbreak 2006 UKRees et al 2016
BacteriaEnterobacter Aerogenes ATCC 13048American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology LaboratoryElgaali et al. 2002
BacteriaEnterobacter Cloacae ATCC 13047American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology LaboratoryElgaali et al. 2002
BacteriaEscherichia Colin/aTait et al., 2014
BacteriaEscherichia Coli ATCC 25922American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology LaboratoryElgaali et al. 2002
BacteriaKlebsiella Pneumoniaen/aTait et al., 2014
BacteriaSalmonella Paratyphi KYAmerican Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology LaboratoryElgaali et al. 2002
BacteriaSalmonella Typhimurium ATCC 14082American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology LaboratoryElgaali et al. 2002
BacteriaSerratia Marcescens Db11n/aWeise et al., 2014
BacteriaSerratia Plymuthica AS9n/aWeise et al., 2014
BacteriaShigella Flexneri CGCMCC 1.1868China Center of Industrial culture Collection, China General Microbiological Culture Collection CenterChen et Al. 2016
BacteriaShigella Sonnei ATCCV 25931American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology LaboratoryElgaali et al. 2002
BacteriaStaphylococcus Aureusn/aTait et al., 2014
Fungi Ascocoryne SpGriffin et al. 2014
FungiAspergillus Flavusn/aStotzky and Schenk, 1976
FungiFomes Fomentarius160-year-old beech forest,51°46´N 9°34´E,Solling,low mountain range,central GermanyHolighaus et al. 2014
FungiFomitopsis PinicolanaGermanyRösecke et al., 2000
Fungi Fusarium CulmorumSavel’eva et al 2018
Fungi Lasiodioplodia PseudotheobromaeOliveira et al. 2017
FungiMortierella Isabellinamor horizon of a spruce forest soil southeastern SwedenBengtsson et al 1991
FungiPiptoporus BetulinusnaSachsenwald near HamburgRösecke et al., 2000
FungiTuber Indicumn/aSplivallo et al., 2007
FungiTuber Melanosporumn/aSplivallo et al., 2007
BacteriaPseudomonas Simiae AUnarhizosphere of a soybean field in the province of Rajasthan, IndiaVaishnav et al., 2016
BacteriaEnterobacter Cloacaen/aArnold and Senter, 1998
BacteriaSalmonella Enteritidisn/aArnold and Senter, 1998
FungiAspergillus Flavus NRRL 18543n/aBeck et al., 2012
FungiAspergillus Flavus NRRL 25347n/aBeck et al., 2012
FungiAspergillus Niger NRRL 326n/aBeck et al., 2012
FungiAspergillus Parasiticus NRRL 5862n/aBeck et al., 2012
FungiPenicillium Glabrum NRRL 766n/aBeck et al., 2012
FungiRhizopus Stolonifer NRRL 54667n/aBeck et al., 2012
FungiTrichoderma Viriden/aHung et al., 2013
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaArthrobacter Agilis UMCV2LB mediumSPME-GC/MSNo
BacteriaCitrobacter Freundii ATCC 33128TS brothGC-MS SPMEyes
BacteriaClostridium Difficilebrain heart infusionGCxGC-TOF-MSyes
BacteriaEnterobacter Aerogenes ATCC 13048TS brothGC-MS SPMEyes
BacteriaEnterobacter Cloacae ATCC 13047TS brothGC-MS SPMEyes
BacteriaEscherichia ColiBHI Broth/ TS Broth/Glucose EF base brothGC-MS /Polar and non-polar GC Column
BacteriaEscherichia Coli ATCC 25922TS brothGC-MS SPMEyes
BacteriaKlebsiella PneumoniaeBHI Broth/ TS Broth/Glucose EF base brothGC-MS /Polar and non-polar GC Column
BacteriaSalmonella Paratyphi KYTS brothGC-MS SPMEyes
BacteriaSalmonella Typhimurium ATCC 14082TS brothGC-MS SPMEyes
BacteriaSerratia Marcescens Db11NBIIHeadspace trapping/ GC-MS
BacteriaSerratia Plymuthica AS9NBIIHeadspace trapping/ GC-MS
BacteriaShigella Flexneri CGCMCC 1.1868Trypticase Soy Broth (TSB)HS-SPME/'GC-MSno
BacteriaShigella Sonnei ATCCV 25931TS brothGC-MS SPMEyes
BacteriaStaphylococcus AureusBHI Broth/ TS Broth/Glucose EF base brothGC-MS /Polar and non-polar GC Column
Fungi Ascocoryne Spno
FungiAspergillus Flavusn/an/a
FungiFomes FomentariusGC-MS (SIM)yes
FungiFomitopsis PinicolanaGC/MSNo
Fungi Fusarium Culmorumno
Fungi Lasiodioplodia Pseudotheobromaeno
FungiMortierella Isabellinamalt extact agardiethyl extraction, GC-MSno
FungiPiptoporus BetulinusnaGC/MSNo
FungiTuber Indicumn/an/a
FungiTuber Melanosporumn/an/a
BacteriaPseudomonas Simiae AUNutrient broth; King's B agarGC/MSNo
BacteriaEnterobacter CloacaeHS-SPME/GC-MS
BacteriaSalmonella EnteritidisHS-SPME/GC-MS
FungiAspergillus Flavus NRRL 18543potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiAspergillus Flavus NRRL 25347potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiAspergillus Niger NRRL 326potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiAspergillus Parasiticus NRRL 5862potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiPenicillium Glabrum NRRL 766potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiRhizopus Stolonifer NRRL 54667potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiTrichoderma VirideMalt extract agar Headspace volatiles collected with colomn/TD-GC-MS


Propanoic Acid

Mass-Spectra

Compound Details

Synonymous names
ethanecarboxylate
Carboxyethane
Ethanecarboxylic acid
metacetonate
methylacetate
PropionicAcid
Propionsaeure
pseudoacetate
Kyselina propionova
propanoate
propionate
acide propanoique
Acide propionique
Luprisol
Luprosil
methylacetic acid
Monoprop
Propcorn
Propkorn
Pseudoacetic acid
XBDQKXXYIPTUBI-UHFFFAOYSA-N
ethylformic acid
Metacetonic acid
Propionoic acid
Prozoin
NATURAL PROPIONIC ACID
Propanoic acid
Propanyl acid
Propioic acid
propionic acid
Sentry grain preserver
Antischim B
Propionic acid grain preserver
propoic acid
Methyl acetic acid
Propionic Acid Reagent Grade
Toxi-Check
AC1L1AKT
AC1Q2SKR
C2H5COOH
n-propionic acid
Propionic acid, analytical standard
Tenox P grain preservative
2-methylacetic acid
Methylacetic Acid, Propanoic Acid
JHU490RVYR
1-propanoic acid
Acid C3
C3 acid
Acide propionique [French]
C3H6O2
Kyselina propionova [Czech]
UNII-JHU490RVYR
E280
GTPL1062
KSC377K4B
Propionic acid (natural)
S067
CHEMBL14021
UN1848
C1-5 Carboxylic acids
C3:0
CH3-CH2-COOH
CTK2H7540
HMDB00237
P0500
Propionic acid, >=99%
DB03766
Propionic acid (NF)
Propionic acid [NF]
Propionic acid, 99%
Propionic Acid, Ethanecarboxylic Acid, Methylacetic Acid, Propanoic Acid
RL05053
bmse000179
C00163
CCRIS 6096
D02310
HSDB 1192
LTBB001652
DNC000832
DTXSID8025961
FEMA Number 2924
LS-1771
OR033967
OR226045
OR246996
OR253314
OR328316
Propanoic acid (9CI)
Propionic acid [USAN:NF]
STL168039
UN 1848
ACMC-20977b
Carboxylic acids, C1-5
CHEBI:30768
DSSTox_CID_5961
ETHYL, 1-CARBOXY-
ETHYL, 2-CARBOXY-
Propionic acid, United States Pharmacopeia (USP) Reference Standard
ZINC6050663
ANW-13605
BP-20411
DSSTox_GSID_25961
KB-59985
PROPOXY, 1-OXO-
SC-22887
BDBM50082199
Caswell No. 707
LMFA01010003
MFCD00002756
Propionic acid, >=99.5%
AI3-04167
Propionic acid, 99.5%
RTR-025212
TR-025212
AKOS000118853
EPA Pesticide Chemical Code 077702
Epitope ID:139981
I04-0849
Propionic acid (6CI,8CI)
Propionic acid, 99%, FCC
BRN 0506071
Fatty acids, C3-24
FEMA No. 2924
FT-0658557
79-09-4
Propionic acid, 99% 1kg
Tox21_304030
(C3-C24) Fatty acids
F2191-0098
CAS-79-09-4
Propionic acid, ACS reagent, >=99.5%
Propionic acid, for synthesis, 99.5%
Propionic acid, natural, 99%, FG
MCULE-2199051150
NCGC00357239-01
Propionic acid, BioReagent, suitable for insect cell culture, ~99%
EINECS 201-176-3
EINECS 273-079-4
EINECS 273-598-6
Propionic acid, feed grade, 98.7%
68937-68-8
68990-37-4
Propionic acid [UN1848] [Corrosive]
Propionic acid, SAJ first grade, >=98.0%
613-EP2269610A2
613-EP2269986A1
613-EP2269988A2
613-EP2270008A1
613-EP2270011A1
613-EP2270113A1
613-EP2272935A1
613-EP2275401A1
613-EP2275407A1
613-EP2275413A1
613-EP2277848A1
613-EP2277858A1
613-EP2277867A2
613-EP2277878A1
613-EP2277880A1
613-EP2280003A2
613-EP2280013A1
613-EP2280014A2
613-EP2281563A1
613-EP2281819A1
613-EP2284146A2
613-EP2284147A2
613-EP2284159A1
613-EP2284160A1
613-EP2284169A1
613-EP2284174A1
613-EP2287152A2
613-EP2287153A1
613-EP2287155A1
613-EP2287156A1
613-EP2287161A1
613-EP2287162A1
613-EP2287168A2
613-EP2289510A1
613-EP2289883A1
613-EP2289890A1
613-EP2289965A1
613-EP2292597A1
613-EP2292599A1
613-EP2292606A1
613-EP2292609A1
613-EP2292610A1
613-EP2292617A1
613-EP2292619A1
613-EP2295055A2
613-EP2295409A1
613-EP2295424A1
613-EP2295435A1
613-EP2295438A1
613-EP2298731A1
613-EP2298735A1
613-EP2298747A1
613-EP2298757A2
613-EP2298763A1
613-EP2298772A1
613-EP2298779A1
613-EP2298828A1
613-EP2301918A1
613-EP2301922A1
613-EP2301924A1
613-EP2301931A1
613-EP2301937A1
613-EP2301940A1
613-EP2305257A1
613-EP2305633A1
613-EP2305641A1
613-EP2305646A1
613-EP2305649A1
613-EP2305651A1
613-EP2305659A1
613-EP2305666A1
613-EP2305683A1
613-EP2305684A1
613-EP2305808A1
613-EP2308838A1
613-EP2308839A1
613-EP2308848A1
613-EP2308851A1
613-EP2308854A1
613-EP2308857A1
613-EP2308858A1
613-EP2308869A1
613-EP2309584A1
613-EP2311453A1
613-EP2311796A1
613-EP2311797A1
613-EP2311798A1
613-EP2311799A1
613-EP2311801A1
613-EP2311802A1
613-EP2311803A1
613-EP2311807A1
613-EP2311809A1
613-EP2311811A1
613-EP2311816A1
613-EP2311817A1
613-EP2311818A1
613-EP2311824A1
613-EP2311830A1
613-EP2311839A1
613-EP2311842A2
613-EP2311850A1
613-EP2314586A1
613-EP2314588A1
613-EP2314589A1
613-EP2314590A1
613-EP2314593A1
613-EP2316457A1
613-EP2316458A1
613-EP2316459A1
613-EP2316825A1
613-EP2316826A1
613-EP2316827A1
613-EP2316828A1
613-EP2316837A1
613-EP2316937A1
613-EP2371803A1
613-EP2371814A1
613-EP2377843A1
613-EP2380568A1
784139-72-6
MolPort-000-871-576
Top distillation cut by-product acids, monobasic (C1-C5)
1032826-44-0
Propionic acid [UN1848] [Corrosive]
Propionic acid, >=99.5%, FCC, FG
11906-EP2269978A2
11906-EP2269985A2
11906-EP2269991A2
11906-EP2284150A2
11906-EP2284151A2
11906-EP2284152A2
11906-EP2284153A2
11906-EP2284155A2
11906-EP2284156A2
11906-EP2284164A2
11906-EP2287140A2
11906-EP2287148A2
11906-EP2287150A2
11906-EP2289871A1
11906-EP2292590A2
11906-EP2295419A2
11906-EP2298732A1
11906-EP2301534A1
11906-EP2301912A2
11906-EP2301913A1
11906-EP2301914A1
11906-EP2301916A2
11906-EP2305637A2
11906-EP2308832A1
11906-EP2308863A1
11906-EP2311451A1
11906-EP2311796A1
11906-EP2311797A1
11906-EP2311798A1
11906-EP2311799A1
11906-EP2316450A1
32532-EP2295430A2
32532-EP2295431A2
32532-EP2301544A1
32532-EP2301933A1
32532-EP2305825A1
32532-EP2311824A1
32532-EP2311827A1
557-28-8 (zinc salt)
4-02-00-00695 (Beilstein Handbook Reference)
Propionic acid, puriss. p.a., >=99.5% (GC)
InChI=1/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5
Microorganism:

Yes

IUPAC namepropanoic acid
SMILESCCC(=O)O
InchiInChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)
FormulaCH3CH2COOH
PubChem ID1032
Molweight74.079
LogP0.48
Atoms11
Bonds10
H-bond Acceptor2
H-bond Donor1
Chemical ClassificationAcids carboxylic acids

mVOC Specific Details

Volatilization
A pKa of 4.87(1) indicates propionic acid will exist almost entirely in the anion form at pH values of 5 to 9 and therefore volatilization from water surfaces is not expected to be an important fate process(2). Propionic acid is expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure of 3.35 mm Hg(3).
Literature: (1) Serjeant EP, Dempsey B; Ionization Constants of Organic Acids in Aqueous Solution. Inter Union Pure Appl Chem (IUPAC). IUPAC Chem Data Ser No. 23. NY, NY: Pergamon Press, Inc. (1979) (2) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds, Boca Raton, FL: Lewis Publ (2000) (3) Daubert TE, Danner RP; Data Compilation, Tables of Properties of Pure Cmpds, Design Inst for Phys Prop Data. NY, NY: Am Inst for Phys Prop Data (1985)
Soil Adsorption
The Koc of propionic acid is estimated as 36(SRC), using a log Kow of 0.33(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that propionic acid is expected to have very high mobility in soil. The pKa of propionic acid is 4.87(4), indicating that this compound will primarily exist in anion form in the environment and anions generally do not adsorb more strongly to soils containing organic carbon and clay than their neutral counterparts(5).
Literature: (1) Hansch C et al; Exploring QSAR. Hydrophobic, Electronic, and Steric Constants. ACS Prof Ref Book. Heller SR, consult. ed., Washington, DC: Amer Chem Soc p. 6 (1995) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 17-28 (1983) (4) Serjeant EP, Dempsey B; Ionization Constants of Organic Acids in Aqueous Solution. Inter Union Pure Appl Chem (IUPAC). IUPAC Chem Data Ser No. 23. NY, NY: Pergamon Press, Inc. (1979) (5) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000)
Vapor Pressure
PressureReference
3.53 mm Hg at 25 deg CDaubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
MS-Links
MS-MS Spectrum 3718 - LC-ESI-QQ (API3000, Applied Biosystems) 30V Negative
MS-MS Spectrum 20646
MS-MS Spectrum 398 - Quattro_QQQ 25V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 22282
MS-MS Spectrum 22280
MS-MS Spectrum 3715 - EI-B (HITACHI M-80B) Positive
MS-MS Spectrum 22196
MS-MS Spectrum 20731
MS-MS Spectrum 3716 - LC-ESI-QQ (API3000, Applied Biosystems) 10V Negative
MS-MS Spectrum 397 - Quattro_QQQ 10V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 399 - Quattro_QQQ 40V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 20730
MS-MS Spectrum 20729
MS-MS Spectrum 22198
MS-MS Spectrum 3719 - LC-ESI-QQ (API3000, Applied Biosystems) 40V Negative
MS-MS Spectrum 22197
MS-MS Spectrum 3714 - EI-B (HITACHI RMU-6M) Positive
MS-MS Spectrum 3717 - LC-ESI-QQ (API3000, Applied Biosystems) 20V Negative
MS-MS Spectrum 20647
MS-MS Spectrum 20645
MS-MS Spectrum 22281
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaEscherichia Colin/aJulak et al., 2003
BacteriaKlebsiella Pneumoniaen/aJulak et al., 2003
BacteriaPseudomonas Flureorescens SBW25Cheng et al. 2016
BacteriaStaphylococcus Sp.n/aSchulz and Dickschat, 2007
Fungi Penicillium CamembertiLarsen 2001
Fungi Penicillium CaseifulvumLarsen 2001
BacteriaClostridium Difficileoutbreak 2006 UKRees et al 2016
BacteriaAcinetobacter Baumaniiclinical exudatesJulak et al. 2003
BacteriaActinomyces Naeslundiiclinical exudatesJulak et al. 2003
BacteriaBacillus Simplexn/aGu et al., 2007
BacteriaBacillus Subtilisn/aGu et al., 2007
BacteriaBacillus Weihenstephanensisn/aGu et al., 2007
BacteriaBacteroides Capillosusclinical exudatesJulak et al. 2003
BacteriaBacteroides Distasonisn/aWiggins et al., 1985
BacteriaBacteroides Fragilisclinical exudatesJulak et al. 2003
BacteriaBacteroides Ovatusn/aWiggins et al., 1985
BacteriaBacteroides Pyogenesclinical exudatesJulak et al. 2003
BacteriaBacteroides Thetaiotamicronn/aWiggins et al., 1985
BacteriaBacteroides Vulgatusn/aWiggins et al., 1985
BacteriaCapnocytophaga Ochracea ATCC 33596n/aKurita-Ochiai et al., 1995
BacteriaClostridium Bifermentansn/aWiggins et al., 1985
BacteriaClostridium Cadaverumn/aWiggins et al., 1985
BacteriaClostridium Difficileclinical exudatesJulak et al. 2003
BacteriaClostridium Perfringensclinical exudatesJulak et al. 2003
BacteriaClostridium Ramosumclinical exudatesJulak et al. 2003
BacteriaClostridium Septicumclinical exudatesJulak et al. 2003
BacteriaClostridium Sp.n/aStotzky and Schenk, 1976
BacteriaClostridium Sporogenesn/aWiggins et al., 1985
BacteriaClostridium Tertiumclinical exudatesJulak et al. 2003
BacteriaEscherichia ColiNational collection of type cultures (NCTC) UKTait et al., 2014
BacteriaEubacterium Lentumclinical exudatesJulak et al. 2003
BacteriaFusobacterium Necrophorumclinical exudatesJulak et al. 2003
BacteriaFusobacterium NucleatumInhibition of proliferation and cytokine production in Lymphocyte cells.Kurita-Ochiai et al., 1995
BacteriaFusobacterium Nucleatum ATCC 23726n/aKurita-Ochiai et al., 1995
BacteriaFusobacterium Nucleatum ATCC 33568n/aKurita-Ochiai et al., 1995
BacteriaFusobacterium Simiaeclinical exudatesJulak et al. 2003
BacteriaKlebsiella PneumoniaeNational collection of type cultures (NCTC) UKTait et al., 2014
BacteriaLactobacillus Acidophilusclinical exudatesJulak et al. 2003
BacteriaMicrobacterium Oxydansn/aGu et al., 2007
BacteriaNocardia Sp.clinical exudatesJulak et al. 2003
BacteriaPeptostreptococcus Anaerobicusclinical exudatesJulak et al. 2003
BacteriaPorphyromonas GingivalisInhibition of proliferation and cytokine production in Lymphocyte cells.Kurita-Ochiai et al., 1995
BacteriaPorphyromonas Gingivalis FDC381n/aKurita-Ochiai et al., 1995
BacteriaPorphyromonas Gingivalis W83n/aKurita-Ochiai et al., 1995
BacteriaPrevotella LoescheiiInhibition of proliferation and cytokine production in Lymphocyte cells.Kurita-Ochiai et al., 1995
BacteriaPrevotella Loescheii ATCC 15930n/aKurita-Ochiai et al., 1995
BacteriaPropionibacterium Acnesclinical exudatesJulak et al. 2003
BacteriaPropionibacterium Propionicumclinical exudatesJulak et al. 2003
BacteriaSerratia Marcescensn/aGu et al., 2007
BacteriaStenotrophomonas Maltophilian/aGu et al., 2007
BacteriaStreptomyces Lateritiusn/aGu et al., 2007
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaEscherichia ColiVF (peptone, NaCl) and VL broth (casein hydrolysate, yeast extract, beef extract, cysteine, glucose, NaCl)HS-SPME/GC-MS
BacteriaKlebsiella PneumoniaeVF (peptone, NaCl) and VL broth (casein hydrolysate, yeast extract, beef extract, cysteine, glucose, NaCl)HS-SPME/GC-MS
BacteriaPseudomonas Flureorescens SBW25Kings B + rif,+kann; PDA GC-Q-TOF-MSno
BacteriaStaphylococcus Sp.n/an/a
Fungi Penicillium Camembertino
Fungi Penicillium Caseifulvumno
BacteriaClostridium Difficilebrain heart infusionGCxGC-TOF-MSyes
BacteriaAcinetobacter Baumaniipeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaActinomyces Naeslundiipeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaBacillus Simplexn/an/a
BacteriaBacillus Subtilisn/an/a
BacteriaBacillus Weihenstephanensisn/an/a
BacteriaBacteroides Capillosuspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaBacteroides Distasonisn/an/a
BacteriaBacteroides Fragilispeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaBacteroides Ovatusn/an/a
BacteriaBacteroides Pyogenespeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaBacteroides Thetaiotamicronn/an/a
BacteriaBacteroides Vulgatusn/an/a
BacteriaCapnocytophaga Ochracea ATCC 33596n/an/a
BacteriaClostridium Bifermentansn/an/a
BacteriaClostridium Cadaverumn/an/a
BacteriaClostridium Difficilepeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaClostridium Perfringenspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaClostridium Ramosumpeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaClostridium Septicumpeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaClostridium Sp.n/an/a
BacteriaClostridium Sporogenesn/an/a
BacteriaClostridium Tertiumpeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaEscherichia Colipeptone, casein, yeast extract, glucoseGC-FID FSOT NUKOLno
BacteriaEubacterium Lentumpeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaFusobacterium Necrophorumpeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaFusobacterium Nucleatumn/an/a
BacteriaFusobacterium Nucleatum ATCC 23726n/an/a
BacteriaFusobacterium Nucleatum ATCC 33568n/an/a
BacteriaFusobacterium Simiaepeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaKlebsiella Pneumoniaepeptone, casein, yeast extract, glucoseGC-FID FSOT NUKOLno
BacteriaLactobacillus Acidophiluspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaMicrobacterium Oxydansn/an/a
BacteriaNocardia Sp.peptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaPeptostreptococcus Anaerobicuspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaPorphyromonas Gingivalisn/an/a
BacteriaPorphyromonas Gingivalis FDC381n/an/a
BacteriaPorphyromonas Gingivalis W83n/an/a
BacteriaPrevotella Loescheiin/an/a
BacteriaPrevotella Loescheii ATCC 15930n/an/a
BacteriaPropionibacterium Acnespeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaPropionibacterium Propionicumpeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaSerratia Marcescensn/an/a
BacteriaStenotrophomonas Maltophilian/an/a
BacteriaStreptomyces Lateritiusn/an/a


Methylsulfanylmethane

Mass-Spectra

Compound Details

Synonymous names
METHYLSULFANYLMETHANE
Methanethiomethane
Dimethylsulphide
Methylthiomethane
dimethylsulfane
Dimethylsulfid
dimethylsulfide
Methylsulphide
Methylthiomethyl radical
Thiobismethane
(Methylthiomethylidyne)radical
methylsulfide
Dimethyl monosulfide
Thiopropane
dimethyl sulphide
Dimethyl thioether
Methyl monosulfide
QMMFVYPAHWMCMS-UHFFFAOYSA-N
reduced dimethyl sulfoxide
dimethyl sulfide
Methyl sulphide
Methyl thioether
Thiobis-methane
(Methylsulfanyl)methane
Methyl sulfide
REDUCED-DMSO
(methylthio)methane
Dimethyl sulfide, analytical standard
Dimethyl sulfoxide(Reduced)
Sulfure de methyle
(Methylsulfanyl)methane #
2-Thiapropane
2-Thiopropane
AC1L1ANN
Exact-S
Thiobis(methane)
ACMC-1BBLH
C2H6S
Dimethylsulfid [Czech]
Nat. Dimethyl Sulfide
Dimethyl sulfide (natural)
Methane, thiobis-
QS3J7O7L3U
KSC377G0P
Sulfide, methyl-
6873AF
CHEMBL15580
Dimethyl sulfide, >=99%
UN1164
UNII-QS3J7O7L3U
CTK2H7307
Dimethyl sulfide, 98%
HMDB02303
HSDB 356
M0431
[SMe2]
RP18263
Sulfure de methyle [French]
C00580
LTBB002388
(CH3)2S
DTXSID9026398
LS-2960
methyl sulphide, dimethyl sulphide, exact-S, thiobismethane
OR000121
OR337379
STL481894
UN 1164
A838342
CHEBI:17437
AN-23841
ANW-36574
KB-76628
SC-26847
Dimethyl sulfide, >=99%, FCC
MFCD00008562
AI3-25274
RTR-024212
TR-024212
AKOS009031411
I09-0087
Q-100810
BRN 1696847
Dimethyl sulfide, anhydrous, >=99.0%
FEMA No. 2746
FT-0603084
Methane, 1,1'-thiobis-
75-18-3
Dimethyl sulfide, 99% 250ml
MCULE-4525381422
Dimethyl sulfide, redistilled, >=99%, FCC, FG
EINECS 200-846-2
31533-72-9
Dimethyl sulfide [UN1164] [Flammable liquid]
Dimethyl sulfide, >=95.0% (GC)
Dimethyl sulfide, natural, >=99%, FCC, FG
MolPort-003-928-951
Dimethyl sulfide [UN1164] [Flammable liquid]
13741-EP2269977A2
13741-EP2277865A1
13741-EP2280006A1
13741-EP2284171A1
13741-EP2287153A1
13741-EP2298767A1
13741-EP2305656A1
13741-EP2308851A1
13741-EP2308873A1
13741-EP2311820A1
13741-EP2314576A1
13741-EP2314587A1
13741-EP2316836A1
13838-EP2292595A1
13838-EP2295409A1
13838-EP2295426A1
13838-EP2295427A1
13838-EP2295437A1
13838-EP2298775A1
13838-EP2311820A1
13838-EP2316836A1
18767-EP2270003A1
18767-EP2272832A1
18767-EP2277848A1
18767-EP2292576A2
18767-EP2292597A1
18767-EP2301933A1
18767-EP2305672A1
18767-EP2308510A1
18767-EP2308838A1
18767-EP2308877A1
18767-EP2311827A1
18767-EP2314576A1
18767-EP2314587A1
47704-EP2280006A1
47704-EP2311811A1
80926-EP2295426A1
80926-EP2295427A1
80926-EP2305687A1
Dimethyl sulfide, puriss., >=99.0% (GC)
InChI=1/C2H6S/c1-3-2/h1-2H
4-01-00-01275 (Beilstein Handbook Reference)
Microorganism:

Yes

IUPAC namemethylsulfanylmethane
SMILESCSC
InchiInChI=1S/C2H6S/c1-3-2/h1-2H3
FormulaC2H6S
PubChem ID1068
Molweight62.13
LogP1.22
Atoms9
Bonds8
H-bond Acceptor0
H-bond Donor0
Chemical ClassificationSulfides Sulfide thioethers sulfur compounds

mVOC Specific Details

Volatilization
The Henry's Law constant for dimethyl sulfide has been measured as 1.61X10-3 atm-cu m/mole(1). This Henry's Law constant indicates that dimethyl sulfide is expected to volatilize rapidly from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 3 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 3 days(SRC). Dimethyl sulfides's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). The potential for volatilization of dimethyl sulfide from dry soil surfaces may exist(SRC) based upon a vapor pressure of 502 mm Hg(3).
Literature: (1) Gaffney, JS et al; Env Sci Tech 21: 519-23 (1987) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals: Data Compilation. Vol 4. Design Inst Phys Prop Data, Amer Inst Chem Eng, NY, NY: Hemisphere Pub Corp (1989)
Soil Adsorption
The Koc of dimethyl sulfide is estimated as 6.3(SRC), using a water solubility of 22,000 mg/L(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that dimethyl sulfide is expected to have very high mobility in soil.
Literature: (1) Suzuki T; J Comp-Aided Molec Des 5: 149-66 (1991) (2) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.0. Jan, 2009. Available from http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm as of Oct 1, 2009. (3) Swann RL et al; Res Rev 85: 17-28 (1983)
Literature: #Air-dried, unsterilized moist, and sterilized moist soils exposed to air initially containing 500 ppm dimethyl sulfide adsorbed an avg of 32, 308, and 10 ug dimethyl sulfide/g soil, respectively, in 15 days(1). Time required for complete sorption of dimethyl sulfide by moist soil from air initially containing 100 ppm dimethyl sulfide: soil 1 (Weller) - 1st exposure 150 min, 2nd exposure 100 min, 3rd exposure 95 min; soil 2 (Harps) - 1st exposure 45 min, 2nd exposure 24 min, 3rd exposure 19 min(1). These data suggest that moist soils have a greater tendency to adsorb dimethyl sulfide than dry soils, and that microbial activity in moist soils may be responsible for greater adsorption(1). When natural gas containing 0.5 pounds of dimethyl sulfide per million cubic feet of gas was passed through a bed of pulverized, dry, montmorillonite clay, dimethyl sulfide exhibited a fast breakthrough (2 hours) and a fast build-up rate in effluent gas (85% of influent concn 4 hours after breakthrough), suggesting that dimethyl sulfide does not adsorb to dry soils(2).
Literature: (1) Bremner JM, Banwart WL; Soil Biol Biochem 8: 79-83 (1976) (2) Williams RP; Oper Sect Proc - Am Gas Assoc pp. T29-T37 (1976)
Vapor Pressure
PressureReference
502 mm Hg at 25 deg CDaubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaBurkholderia Ambifaria LMG 17828n/aBurkholderia ambifaria LMG 17828 from root, LMG 19182 from rhizosphere and LMG 19467 from clinical.Groenhagen et al., 2013
BacteriaBurkholderia Ambifaria LMG 19182n/aBurkholderia ambifaria LMG 17828 from root, LMG 19182 from rhizosphere and LMG 19467 from clinical.Groenhagen et al., 2013
BacteriaBurkholderia Ambifaria LMG 19467n/aBurkholderia ambifaria LMG 17828 from root, LMG 19182 from rhizosphere and LMG 19467 from clinical.Groenhagen et al., 2013
BacteriaAlcaligenes Faecalisn/aSchulz and Dickschat, 2007
BacteriaAlpha Proteobacteria Groupn/aSchulz and Dickschat, 2007
BacteriaAMI 386nabreathing zone of a waste collection workerWilkins, 1996
BacteriaClostridium Sp.n/aStotzky and Schenk, 1976
BacteriaCollimonas Fungivorans Ter331n/aGarbeva et al., 2013
BacteriaCollimonas Pratensis Ter91n/aGarbeva et al., 2013
BacteriaDesulfovibrio Acrylicusn/aSchulz and Dickschat, 2007
BacteriaGamma Proteobacterian/aSchulz and Dickschat, 2007
BacteriaLactobacillus Sp.n/aSchulz and Dickschat, 2007
BacteriaLactococcus Sp.n/aSchulz and Dickschat, 2007
BacteriaPaenibacillus Sp. P4narhizosphere of Marram grass in sandy dune soils, NetherlandsGarbeva et al., 2014
BacteriaParasporobacterium Paucivoransn/aSchulz and Dickschat, 2007
BacteriaPedobacter Sp. V48narhizosphere of Marram grass in sandy dune soils, NetherlandsGarbeva et al., 2014
BacteriaPseudomonas Aeruginosa PA01stimulates growth of Aspergillus fumigatusnaBriard et al., 2016
BacteriaPseudomonas Flureorescens SBW25Cheng et al. 2016
BacteriaPseudonocardia Thermophila DSM 43832nasoilWilkins, 1996
BacteriaRalstonia SolanacearumnanaSpraker et al., 2014
BacteriaSaccharomonospora Rectivirgula DSM 43113nasoilWilkins, 1996
BacteriaSerratia Plymuthica PRI-2Cnamaize rhizosphere, NetherlandsGarbeva et al., 2014
BacteriaSerratia Sp. DM1the results led us to propose a possible new direct long-distance mechanism of action for WT antagonistic F. oxysporum that is mediated by vocsMinerdi et al., 2009
Fungi Fusarium Sp.Brock et al. 2011
FungiPenicillium Commune Pittnain dry-cured meat products, cheeseSunesson et al., 1995
Fungi Penicillium Sp.Larsen 1998
FungiTuber SimoneaNoneNone March et al., 2006
FungiTuber Aestivumn/aAyme Truffe of Grignan, 26230 France March et al., 2006
FungiTuber Magnatumn/aItalian geographical areas ( Umbria, Piedmont, Marche, Emilia Romagna, Border region area between Emilia Romagna and Marche, Tuscany, Molise)Gioacchini et al., 2008
FungiTuber Melanosporumn/aAyme Truffe of Grignan, 26230 France March et al., 2006
FungiTuber Mesentericumn/aAyme Truffe of Grignan, 26230 France March et al., 2006
FungiTuber MiesentericumNoneNone March et al., 2006
FungiTuber Rufumn/aAyme Truffe of Grignan, 26230 France March et al., 2006
FungiTuber Simonean/aAyme Truffe of Grignan, 26230 France March et al., 2006
FungiTuber Uncinatumn/aFrance, Italy, Switzerland, the UK, Austria, Romania, and HungarySplivallo et al., 2012
BacteriaMycobacterium Bovisn/aMCNerney et al., 2012
BacteriaPseudomonas Putida KT 2442nanaSchoeller et al., 1997
FungiTuber Aestivumn/aT. melanosporum was from the cultivated truffle zones in the province and T. aestivum from the natural truffle zones in the same regionCullere et al., 2010
FungiTuber Melanosporumn/aT. melanosporum was from the cultivated truffle zones in the province and T. aestivum from the natural truffle zones in the same regionCullere et al., 2010
BacteriaClostridium Difficile R002nastool specimens, from patients infected with clostridium difficileKuppusami et al., 2015
BacteriaClostridium Difficile R013nastool specimens, from patients infected with clostridium difficileKuppusami et al., 2015
BacteriaClostridium Difficile R014/R020nastool specimens, from patients infected with clostridium difficileKuppusami et al., 2015
BacteriaClostridium Difficile R026nastool specimens, from patients infected with clostridium difficileKuppusami et al., 2015
BacteriaClostridium Difficile R027nastool specimens, from patients infected with clostridium difficileKuppusami et al., 2015
BacteriaClostridium Difficile R076nanaKuppusami et al., 2015
BacteriaClostridium Difficile R087nastool specimens, from patients infected with clostridium difficileKuppusami et al., 2015
BacteriaEnterobacter AgglomeransRobacker and Lauzon 2002
BacteriaPseudomonas AeruginosaclinicPreti., 2009
FungiAspergillus VersicolorSchleibinger et al.,2005
FungiChaetomium GlobosumSchleibinger et al.,2005
FungiEurotium AmstelodamiSchleibinger et al.,2005
FungiTuber Aestivumn/aProf. Mattia Bentivenga (Università di Perugia, Perugia, Italy) and in the fortywoodland of the Basilicata regionMauriello et al., 2004
FungiTuber Brumalen/aProf. Mattia Bentivenga (Università di Perugia, Perugia, Italy) and in the fortywoodland of the Basilicata regionMauriello et al., 2004
FungiTuber Excavatumn/aProf. Mattia Bentivenga (Università di Perugia, Perugia, Italy) and in the fortywoodland of the Basilicata regionMauriello et al., 2004
FungiTuber Magnatumn/aProf. Mattia Bentivenga (Università di Perugia, Perugia, Italy) and in the fortywoodland of the Basilicata regionMauriello et al., 2004
FungiTuber Melanosporumn/aProf. Mattia Bentivenga (Università di Perugia, Perugia, Italy) and in the fortywoodland of the Basilicata regionMauriello et al., 2004
FungiTuber Mesentericumn/aProf. Mattia Bentivenga (Università di Perugia, Perugia, Italy) and in the fortywoodland of the Basilicata regionMauriello et al., 2004
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaBurkholderia Ambifaria LMG 17828Luria-Bertani medium, Malt Extractn/a
BacteriaBurkholderia Ambifaria LMG 19182Luria-Bertani medium, Malt Extractn/a
BacteriaBurkholderia Ambifaria LMG 19467Luria-Bertani medium, Malt Extractn/a
BacteriaAlcaligenes Faecalisn/an/a
BacteriaAlpha Proteobacteria Groupn/an/a
BacteriaAMI 386Nutrient agar CM3 + 50mg/l actidioneGC/MS
BacteriaClostridium Sp.n/an/a
BacteriaCollimonas Fungivorans Ter331sand supplemented with artificial root exudatesHeadspace trapping/GC-MS
BacteriaCollimonas Pratensis Ter91sand supplemented with artificial root exudatesHeadspace trapping/GC-MS
BacteriaDesulfovibrio Acrylicusn/an/a
BacteriaGamma Proteobacterian/an/a
BacteriaLactobacillus Sp.n/an/a
BacteriaLactococcus Sp.n/an/a
BacteriaPaenibacillus Sp. P4sand containing artificial root exudatesGC/MSNo
BacteriaParasporobacterium Paucivoransn/an/a
BacteriaPedobacter Sp. V48sand containing artificial root exudatesGC/MSNo
BacteriaPseudomonas Aeruginosa PA01minimal medium/ Brian mediumSPME-GC/MSNo
BacteriaPseudomonas Flureorescens SBW25Kings B + rif,+kann; PDA GC-Q-TOF-MSno
BacteriaPseudonocardia Thermophila DSM 43832Nutrient agar CM3GC/MS
BacteriaRalstonia SolanacearumCasamino Acid Peptone Glucose agarSPME-GC/MSNo
BacteriaSaccharomonospora Rectivirgula DSM 43113Nutrient agar CM3GC/MS
BacteriaSerratia Plymuthica PRI-2Csand containing artificial root exudatesGC/MSNo
BacteriaSerratia Sp. DM1LB mediumSPME/GC-MS
Fungi Fusarium Sp.no
FungiPenicillium Commune PittMEAGC/MS
Fungi Penicillium Sp.no
FungiTuber SimoneaNonePressure balanced head-space sampling and GC/TOF-MSNo
FungiTuber Aestivumn/aPressure balanced head-space sampling and GC/TOF-MS
FungiTuber Magnatumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
FungiTuber Melanosporumn/aPressure balanced head-space sampling and GC/TOF-MS
FungiTuber Mesentericumn/aPressure balanced head-space sampling and GC/TOF-MS
FungiTuber MiesentericumNonePressure balanced head-space sampling and GC/TOF-MSNo
FungiTuber Rufumn/aPressure balanced head-space sampling and GC/TOF-MS
FungiTuber Simonean/aPressure balanced head-space sampling and GC/TOF-MS
FungiTuber Uncinatumn/aSPME-GC-MS
BacteriaMycobacterium BovisLoewenstein-Jensen mediaHeadspace analyze / SIFT-MS and TD-GC-MS.
BacteriaPseudomonas Putida KT 2442AB medium + 1% citrate or 0,02% citrate or 1% glucose +1% casaminoacid GC-FID,GC/MS
FungiTuber Aestivumn/aGas chromatography-olfactometry (GC-O)
FungiTuber Melanosporumn/aGas chromatography-olfactometry (GC-O)
BacteriaClostridium Difficile R002brain heart infusion agar with 7% horse bloodPTR-ToF-MSNo
BacteriaClostridium Difficile R013brain heart infusion agar with 7% horse bloodPTR-ToF-MSNo
BacteriaClostridium Difficile R014/R020brain heart infusion agar with 7% horse bloodPTR-ToF-MSNo
BacteriaClostridium Difficile R026brain heart infusion agar with 7% horse bloodPTR-ToF-MSNo
BacteriaClostridium Difficile R027brain heart infusion agar with 7% horse bloodPTR-ToF-MSNo
BacteriaClostridium Difficile R076brain heart infusion agar with 7% horse bloodPTR-ToF-MSNo
BacteriaClostridium Difficile R087brain heart infusion agar with 7% horse bloodPTR-ToF-MSNo
BacteriaEnterobacter Agglomeransno
BacteriaPseudomonas AeruginosaBlood agar/chocolate blood agaHS-SPME/GC-MS no
FungiAspergillus Versicoloringrain wallpaperGC/MS-SIMYes
FungiChaetomium Globosumingrain wallpaperGC/MS-SIMYes
FungiEurotium Amstelodamiingrain wallpaperGC/MS-SIMYes
FungiTuber Aestivumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
FungiTuber Brumalen/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
FungiTuber Excavatumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
FungiTuber Melanosporumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
FungiTuber Mesentericumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)


2-methylpropanoic Acid

Mass-Spectra

Compound Details

Synonymous names
Dimethylacetate
Isobuttersaeure
Isobutyricacid
alpha-Methylpropanoate
alpha-Methylpropionate
Isobutanoate
Dimethylacetic acid
Isobutyrate
Isopropylformic acid
Kyselina isomaselna
methylpropionic acid
a-Methylpropanoate
a-Methylpropionate
alpha-Methylpropanoic acid
alpha-Methylpropionic acid
KQNPFQTWMSNSAP-UHFFFAOYSA-N
2-Methylpropionsaeure
Isobutanoic acid
ISOBUTYRIC ACID
isopropyl carboxylic acid
a-Methylpropanoic acid
a-Methylpropionic acid
NATURAL ISOBUTYRIC ACID
alpha-isobutyric acid
ALQ
ISB
iso-Butyrate
2-Propanecarboxylic acid
i-butyrate
Isobutyric acid, analytical standard
Nat.Isobutyric Acid
1iup
2-Methylpropanoic acid
2-Methylpropionic acid
AC1L1MVA
AC1Q5RPW
Iso-butyric acid
i-Butyric acid
.alpha.-Methylpropanoic acid
.alpha.-Methylpropionic acid
iso-C3H7COOH
2-methyl propanoic acid
2-methyl-propanoic acid
2-METHYL-PROPIONIC ACID
Kyselina isomaselna [Czech]
AC1Q1O87
Cenex RP b2
GTPL1060
Isobutyric acid (natural)
K400
KSC489M7N
Tenox EBP 2
Tenox IBP 2
Tenox IBP-2
2,2-dimethylacetic acid
Acetic acid, dimethyl-
UN2529
CTK3I9676
HMDB01873
I0103
2-Methyl Propionic Acic, Natural
ACMC-209ph0
CHEMBL108778
DB02531
Isobutyric acid, 99%
Methylpropanoic acid, 2-
NSC62780
Propanoic acid,2-methyl-
RP18490
WLN: QVY1&1
8LL210O1U0
bmse000439
C02632
HSDB 5228
ZINC901420
BBL011415
DTXSID4021636
Isobutyric acid, certified reference material, TraceCERT(R)
LS-2857
OR034208
OR249586
OR281996
OR342159
STL146521
Tenox IBP-2 Grain Pr
UN 2529
CHEBI:16135
DSSTox_CID_1636
UNII-8LL210O1U0
AN-23989
ANW-37282
Caswell No. 503AA
DSSTox_GSID_21636
KB-77935
NSC 62780
NSC-62780
Propanoic acid, 2-methyl-
Propionic acid, 2-methyl-
SC-23341
BB_SC-6843
DSSTox_RID_76250
LMFA01020071
MFCD00002658
AI3-24260
RTR-032122
Tenox IBP-2 Grain Pr.
TR-032122
AKOS000118733
EPA Pesticide Chemical Code 101502
BRN 0635770
FEMA No. 2222
FT-0625068
79-31-2
I14-10607
Z955123672
ETHYL, 1-CARBOXY-1-METHYL-
Tox21_201207
F2191-0099
PROPOXY, 2-METHYL-1-OXO-
CAS-79-31-2
Isobutyric acid, >=99%, FCC, FG
2597-39-9
MCULE-7783770647
NCGC00248957-01
NCGC00258759-01
EINECS 201-195-7
Isobutyric acid [UN2529] [Flammable liquid]
Isobutyric acid, natural, >=99%, FCC, FG
MolPort-001-783-185
996-30-5 (hydrochloride salt)
11047-EP2269610A2
11047-EP2270003A1
11047-EP2272841A1
11047-EP2275401A1
11047-EP2277848A1
11047-EP2289510A1
11047-EP2295055A2
11047-EP2298763A1
11047-EP2298772A1
11047-EP2308839A1
11047-EP2308858A1
11047-EP2311453A1
11047-EP2311816A1
11047-EP2311817A1
11047-EP2311822A1
11047-EP2316457A1
11047-EP2316458A1
11047-EP2316825A1
11047-EP2316826A1
11047-EP2316827A1
11047-EP2316828A1
11047-EP2371803A1
11047-EP2374538A1
11047-EP2374787A1
11047-EP2377843A1
88696-EP2287158A1
88696-EP2289876A1
88696-EP2295411A1
88696-EP2298777A2
88696-EP2305825A1
Isobutyric acid [UN2529] [Flammable liquid]
533-90-4 (calcium salt)
19455-20-0 (potassium salt)
22228-82-6 (ammonium salt)
Isobutyric acid, puriss. p.a., >=99.5%
4-02-00-00843 (Beilstein Handbook Reference)
InChI=1/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6
Microorganism:

Yes

IUPAC name2-methylpropanoic acid
SMILESCC(C)C(=O)O
InchiInChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)
Formula(CH3)2CHCOOH
PubChem ID6590
Molweight88.106
LogP1.02
Atoms14
Bonds13
H-bond Acceptor2
H-bond Donor1
Chemical ClassificationAcids carboxylic acids

mVOC Specific Details

Volatilization
A pKa of 4.84(1) indicates isobutyric acid will exist almost entirely in the anion form at pH values of 5 to 9 and therefore volatilization from water surfaces and moist soil is not expected to be an important fate process(2). Isobutyric acid is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 1.81 mm Hg(3).
Literature: (1) Kortum G et al; Dissociation Constants of Organic Acids in Aqueous Solution. International Union of Pure and Applied Chemistry. London: Butterworth (1961) (2) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000) (3) Daubert TE, Danner RP; Physical & Thermodynamic Properties of Pure Chemicals 4 NY: Hemisphere Pub Corp (1989)
Soil Adsorption
The Koc of isobutyric acid is estimated as 77(SRC), using a log Kow of 0.94(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that isobutyric acid is expected to have high mobility in soil. The pKa of isobutyric acid is 4.84(4), indicating that this compound will exist almost entirely in anion form in the environment and anions generally do not adsorb more strongly to soils containing organic carbon and clay than their neutral counterparts(5).
Literature: (1) Sangster J; LOGKOW Databank. Sangster Res Lab Montreal Quebec, Canada (1994) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 17-28 (1983) (4) Kortum G et al; Dissociation Constants of Organic Acids in Aqueous Solution. International Union of Pure and Applied Chemistry. London: Butterworth (1961) (5) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000)
Vapor Pressure
PressureReference
1.81 mm Hg at 25 deg CDaubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaStaphylococcus Aureusn/aPreti et. al., 2009
BacteriaSerratia Spp. B2675n/aBruce et al., 2004
BacteriaSerratia Spp. B675n/aBruce et al., 2004
FungiSaccharomyces Cerevisiae Y1001n/aBruce et al., 2004
BacteriaBacteroides FragilisReduction of heat resistant spores, prevention of spore formation of Salmonella typhimurium, Salmonella enteritidis, Escherichia coli, Pseudomonas aeroginosa, Clostridium perfringenes and Clostridium difficile.Hinton and Hume, 1995
BacteriaVeillonella Spp.Reduction of heat resistant spores, prevention of spore formation of Salmonella typhimurium, Salmonella enteritidis, Escherichia coli, Pseudomonas aeroginosa, Clostridium perfringenes and Clostridium difficile.Hinton and Hume, 1995
BacteriaBacteroides Distasonisn/aWiggins et al., 1985
BacteriaBacteroides Fragilisclinical exudatesJulak et al. 2003
BacteriaBacteroides Pyogenesclinical exudatesJulak et al. 2003
BacteriaBacteroides Thetaiotamicronn/aWiggins et al., 1985
BacteriaBacteroides Vulgatusn/aWiggins et al., 1985
BacteriaClostridium Bifermentansclinical exudatesJulak et al. 2003
BacteriaClostridium Difficileclinical exudatesJulak et al. 2003
BacteriaClostridium Perfringensclinical exudatesJulak et al. 2003
BacteriaClostridium Ramosumclinical exudatesJulak et al. 2003
BacteriaClostridium Septicumclinical exudatesJulak et al. 2003
BacteriaClostridium Sp.n/aStotzky and Schenk, 1976
BacteriaClostridium Sporogenesn/aWiggins et al., 1985
BacteriaEnterobacter Cloacaeclinical exudatesJulak et al. 2003
BacteriaEubacterium Lentumclinical exudatesJulak et al. 2003
BacteriaPeptococcus Nigerclinical exudatesJulak et al. 2003
BacteriaPeptostreptococcus Anaerobicusclinical exudatesJulak et al. 2003
BacteriaPeptostreptococcus Asaccharolyticusclinical exudatesJulak et al. 2003
BacteriaPeptostreptococcus Prevotiiclinical exudatesJulak et al. 2003
BacteriaPorphyromonas Gingivalis FDC381n/aKurita-Ochiai et al., 1995
BacteriaPorphyromonas Gingivalis W83n/aKurita-Ochiai et al., 1995
BacteriaPrevotella Intermedia ATCC 25261n/aKurita-Ochiai et al., 1995
BacteriaPrevotella Loescheii ATCC 15930n/aKurita-Ochiai et al., 1995
BacteriaSalinispora Tropica CNB-440namarine sedimentGroenhagen et al., 2016
FungiBoletus Variegatusn/aStotzky and Schenk, 1976
Fungi Muscodor AlbusEzra et al. 2004
Fungi Penicillium SppEzra et al. 2004
Fungi Polysporus SulfureusEzra et al. 2004
BacteriaStaphylococcus Xylosusn/aSchulz and Dickschat, 2007
BacteriaClostridium Difficileoutbreak 2006 UKRees et al 2016
FungiMuscodor Crispansn/aMitchell et al., 2010
FungiMuscodor Albus CZ-620n/aCorcuff et al., 2011
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaStaphylococcus AureusBlood agar/chocolate blood agaHS-SPME/GC-MS
BacteriaSerratia Spp. B2675n/an/a
BacteriaSerratia Spp. B675n/an/a
FungiSaccharomyces Cerevisiae Y1001n/an/a
BacteriaBacteroides Fragilisn/an/a
BacteriaVeillonella Spp.n/an/a
BacteriaBacteroides Distasonisn/an/a
BacteriaBacteroides Fragilispeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaBacteroides Pyogenespeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaBacteroides Thetaiotamicronn/an/a
BacteriaBacteroides Vulgatusn/an/a
BacteriaClostridium Bifermentanspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaClostridium Difficilepeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaClostridium Perfringenspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaClostridium Ramosumpeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaClostridium Septicumpeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaClostridium Sp.n/an/a
BacteriaClostridium Sporogenesn/an/a
BacteriaEnterobacter Cloacaepeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaEubacterium Lentumpeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaPeptococcus Nigerpeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaPeptostreptococcus Anaerobicuspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaPeptostreptococcus Asaccharolyticuspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaPeptostreptococcus Prevotiipeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaPorphyromonas Gingivalis FDC381n/an/a
BacteriaPorphyromonas Gingivalis W83n/an/a
BacteriaPrevotella Intermedia ATCC 25261n/an/a
BacteriaPrevotella Loescheii ATCC 15930n/an/a
BacteriaSalinispora Tropica CNB-440seawater-based A1GC/MS
FungiBoletus Variegatusn/an/a
Fungi Muscodor Albusno
Fungi Penicillium Sppno
Fungi Polysporus Sulfureusno
BacteriaStaphylococcus Xylosusn/an/a
BacteriaClostridium Difficilebrain heart infusionGCxGC-TOF-MSyes
FungiMuscodor Crispanspotato dextrose agarSPME-GC-MS
FungiMuscodor Albus CZ-620n/aHeadspace sampler/GC-MS


Pentanoic Acid

Mass-Spectra

Compound Details

Synonymous names
Butanecarboxylate
Valeriansaeure
Butanecarboxylic acid
Valeriansaure
Valerianate
VALERICACID
Kyselina valerova
NQPDZGIKBAWPEJ-UHFFFAOYSA-N
pentoate
Propylacetic acid
Valerate
Valerianic acid
1-Butanecarboxylate
PENTANOIC ACID
n-Pentanoate
pentoic acid
SHF
Valeric acid
1-Butanecarboxylic acid
n-Valerate
Pentanoic acid Valeric acid
Valeric acid normal
Valeric acid, pharmaceutical impurity standard
1-pentanoate
1ylv
n-BuCOOH
n-Pentanoic acid
n-Valeric acid
Valeric acid, analytical standard
GZK92PJM7B
1-pentanoic acid
AC1L1Q0L
Butane-1-carboxylic acid
Valeric acid, normal
n-C4H9COOH
SCHEMBL5886
UNII-GZK92PJM7B
GTPL1061
I841
KSC175S1B
Kyselina valerova [Czech]
ACMC-1B6Z8
C5:0
CTK0H5910
HMDB00892
WLN: QV4
CHEMBL268736
DB02406
Valeric acid, >=99%
bmse000345
C00803
HMS2267A03
HSDB 5390
Valeric acid, 99%
VALERIC ACID, N-
DTXSID7021655
LP066955
LS-3150
NSC406833
OR034483
OR282300
SBB053585
STL169350
BUTYL, 4-CARBOXY-
CHEBI:17418
DSSTox_CID_1655
AN-22558
ANW-16061
DSSTox_GSID_21655
KB-62217
SC-26694
TRA0071227
DSSTox_RID_76267
LMFA01010005
MFCD00004413
ZINC31500905
AI3-08657
NSC 406833
NSC-406833
RTR-002061
ST51046708
TR-002061
AKOS000118960
I04-1052
J-002298
Valeric acid ( Pentanoic acid )
BRN 0969454
FEMA No. 3101
FT-0651620
FT-0694066
FT-0695354
MLS001066335
SMR000471834
CH3-[CH2]3-COOH
Z955123768
Tox21_113414
Tox21_201561
Tox21_303030
109-52-4
F2191-0105
MCULE-2333640078
NCGC00183281-01
NCGC00183281-02
NCGC00256597-01
NCGC00259110-01
CAS-109-52-4
EINECS 203-677-2
Valeric acid, >=99%, FCC, FG
Valeric acid, 99% 100ml
12124-87-7
64118-37-2
MolPort-001-780-113
66993-EP2298772A1
66993-EP2305687A1
66993-EP2308839A1
66993-EP2374787A1
6106-41-8 (hydrochloride salt)
120630-EP2275401A1
120630-EP2284146A2
120630-EP2284147A2
120630-EP2298763A1
120630-EP2371805A1
556-38-7 (zinc salt)
19455-21-1 (potassium salt)
42739-38-8 (ammonium salt)
4-02-00-00868 (Beilstein Handbook Reference)
70268-41-6 (manganese(+2) salt)
InChI=1/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7
Microorganism:

Yes

IUPAC namepentanoic acid
SMILESCCCCC(=O)O
InchiInChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)
FormulaC5H10O2
PubChem ID7991
Molweight102.133
LogP1.37
Atoms17
Bonds16
H-bond Acceptor2
H-bond Donor1
Chemical ClassificationAcids carboxylic acids

mVOC Specific Details

Volatilization
The Henry's Law constant for n-pentanoic acid is 4.72X10-7 atm-cu m/mole(1). This Henry's Law constant indicates that n-pentanoic acid is expected to be essentially nonvolatile from water surfaces(2). Volatilization of the ionized form from water surfaces is not expected to be an important fate process(SRC). Pentanoic acid is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 1.96X10-1 mm Hg(3).
Literature: (1) Khan I et al; J Atmos Chem 22:285-302 (1995) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, DC: Taylor and Francis (1989)
Soil Adsorption
The Koc of n-pentanoic acid is estimated as 140(SRC), using a log Kow of 1.39(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that n-pentanoic acid is expected to have high mobility in soil. In aqueous solution, n-pentanoic acid adsorbed 15.4 and 37.9% onto the clay minerals kaolinite and montmorillonite, respectively, after 144 hours at 22 deg C(4). The pKa of n-pentanoic acid is 4.84(5), indicating that this compound will partially exist in the anion form in the environment and anions generally do not adsorb more strongly to soils containing organic carbon and clay than their neutral counterparts(6).
Literature: (1) Hansch C et al; Exploring QSAR. Hydrophobic, Electronic, and Stearic Constants. ACS Prof Ref Book. Heller SR (consult ed) Washington, DC: Amer Chem Soc p. 14 (1995) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 23 (1983) (4) Hemphill L, Swanson WS; Sorption of Organic Acids by Pure Clay Minerals in Aqueous Solution, Proc of the 18th Industrial Waste Conf, Eng Bull Purdue U, Lafayette, IN 18: 204-17 (1964) (5) Dean JA; Handbook of Organic Chemistry; New York, NY: McGraw-Hill, Inc pp. 8-45 (1987) (6) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000)
Vapor Pressure
PressureReference
1.96X10-1 mm Hg at 25 deg C (est)Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
MS-Links
MS-MS Spectrum 1254 - Quattro_QQQ 25V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 179390
MS-MS Spectrum 4791 - LC-ESI-QQ (API3000, Applied Biosystems) 40V Negative
MS-MS Spectrum 181718
MS-MS Spectrum 4788 - LC-ESI-QQ (API3000, Applied Biosystems) 10V Negative
MS-MS Spectrum 1253 - Quattro_QQQ 10V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 179388
MS-MS Spectrum 1255 - Quattro_QQQ 40V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 201714
MS-MS Spectrum 4789 - LC-ESI-QQ (API3000, Applied Biosystems) 20V Negative
MS-MS Spectrum 181716
MS-MS Spectrum 181717
MS-MS Spectrum 179389
MS-MS Spectrum 4787 - EI-B (HITACHI M-80B) Positive
MS-MS Spectrum 4790 - LC-ESI-QQ (API3000, Applied Biosystems) 30V Negative
MS-MS Spectrum 4792 - LC-ESI-QQ (API3000, Applied Biosystems) 50V Negative
MS-MS Spectrum 4786 - EI-B (HITACHI RMU-6M) Positive
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaLactobacillus Casei NCIB 8010n/aTracey and Britz, 1989
BacteriaLactobacillus Plantarum NCIB 6376n/aTracey and Britz, 1989
BacteriaLactococcus Lactis DSM 20202n/aTracey and Britz, 1989
BacteriaLeuconostoc Cremoris DSM 20346n/aTracey and Britz, 1989
BacteriaLeuconostoc Dextranicum DSM 20484n/aTracey and Britz, 1989
BacteriaLeuconostoc Mesenteroides DSM 20343n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos B66n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 19n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 30n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 36n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 37Dn/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 7Bn/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos DSM 20252n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos DSM 20255n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos DSM 20257n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos Lc5xn/aTracey and Britz, 1989
BacteriaLeuconostoc Paramesenteroides DSM 20288n/aTracey and Britz, 1989
BacteriaPediococcus Damnosus DSM 20331n/aTracey and Britz, 1989
BacteriaClostridium Difficileoutbreak 2006 UKRees et al 2016
BacteriaClostridium Sp.n/aStotzky and Schenk, 1976
BacteriaClostridium Sporogenesn/aWiggins et al., 1985
BacteriaFusobacterium Necrophorumclinical exudatesJulak et al. 2003
BacteriaFusobacterium NucleatumInhibition of proliferation and cytokine production in Lymphocyte cells.Kurita-Ochiai et al., 1995
BacteriaFusobacterium Nucleatum ATCC 33568n/aKurita-Ochiai et al., 1995
BacteriaFusobacterium Simiaeclinical exudatesJulak et al. 2003
BacteriaPeptococcus Nigerclinical exudatesJulak et al. 2003
BacteriaPeptostreptococcus Anaerobicusclinical exudatesJulak et al. 2003
BacteriaPeptostreptococcus Asaccharolyticusclinical exudatesJulak et al. 2003
BacteriaPeptostreptococcus Prevotiiclinical exudatesJulak et al. 2003
BacteriaPorphyromonas GingivalisInhibition of proliferation and cytokine production in Lymphocyte cells.Kurita-Ochiai et al., 1995
BacteriaPorphyromonas Gingivalis W83n/aKurita-Ochiai et al., 1995
BacteriaPrevotella LoescheiiInhibition of proliferation and cytokine production in Lymphocyte cells.Kurita-Ochiai et al., 1995
BacteriaPrevotella Loescheii ATCC 15930n/aKurita-Ochiai et al., 1995
FungiCandida Albicansclinical exudatesJulak et al. 2003
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaLactobacillus Casei NCIB 8010n/an/a
BacteriaLactobacillus Plantarum NCIB 6376n/an/a
BacteriaLactococcus Lactis DSM 20202n/an/a
BacteriaLeuconostoc Cremoris DSM 20346n/an/a
BacteriaLeuconostoc Dextranicum DSM 20484n/an/a
BacteriaLeuconostoc Mesenteroides DSM 20343n/an/a
BacteriaLeuconostoc Oenos B66n/an/a
BacteriaLeuconostoc Oenos 19n/an/a
BacteriaLeuconostoc Oenos 30n/an/a
BacteriaLeuconostoc Oenos 36n/an/a
BacteriaLeuconostoc Oenos 37Dn/an/a
BacteriaLeuconostoc Oenos 7Bn/an/a
BacteriaLeuconostoc Oenos DSM 20252n/an/a
BacteriaLeuconostoc Oenos DSM 20255n/an/a
BacteriaLeuconostoc Oenos DSM 20257n/an/a
BacteriaLeuconostoc Oenos Lc5xn/an/a
BacteriaLeuconostoc Paramesenteroides DSM 20288n/an/a
BacteriaPediococcus Damnosus DSM 20331n/an/a
BacteriaClostridium Difficilebrain heart infusionGCxGC-TOF-MSyes
BacteriaClostridium Sp.n/an/a
BacteriaClostridium Sporogenesn/an/a
BacteriaFusobacterium Necrophorumpeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaFusobacterium Nucleatumn/an/a
BacteriaFusobacterium Nucleatum ATCC 33568n/an/a
BacteriaFusobacterium Simiaepeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaPeptococcus Nigerpeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaPeptostreptococcus Anaerobicuspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaPeptostreptococcus Asaccharolyticuspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaPeptostreptococcus Prevotiipeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaPorphyromonas Gingivalisn/an/a
BacteriaPorphyromonas Gingivalis W83n/an/a
BacteriaPrevotella Loescheiin/an/a
BacteriaPrevotella Loescheii ATCC 15930n/an/a
FungiCandida Albicanspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes


Heptanoic Acid

Mass-Spectra

Compound Details

Synonymous names
Heptansaeure
Oenanthsaeure
heptylate
MNWFXJYAOYHMED-UHFFFAOYSA-N
Enanthylic acid
Oenanthylic acid
Enanthic acid
HEPTANOIC ACID
Heptanoic Acid Natural
Hepthlic acid
Heptylic acid
Oenanthic acid
Heptanoic Acid Anion
Heptoic acid
SHV
1-Hexanecarboxylic acid
6-carboxyhexyl
Nat.Heptanoic Acid
sec-Heptanoic acid
AC1Q2VTO
Heptanoic acid, analytical standard
n-Heptanoic acid
Teat dip solution
Artec ultra conditioning teat dip
n-Heptoic acid
n-Heptylic acid
THE3YNP39D
1-heptanoic acid
ACMC-1C1QQ
SCHEMBL3564
UNII-THE3YNP39D
AC1L1Q92
Heptanoic acid (natural)
Hexacid C-7
KSC175K7J
NSC2192
C7:0
CTK0H5574
Heptanoic acid, >=97%
HMDB00666
WLN: QV6
6-CARBOXYHEXAN-2-YL
CHEMBL320358
DB02938
Heptanoic acid, 96%
Heptanoic acid, natural, FG
LS-526
RL00453
C17714
CCRIS 6042
HMS2267D15
HSDB 5546
DNC013611
DTXSID2021600
LP067438
LP097944
LP120512
NSC 2192
NSC-2192
OR034044
SBB053587
STL481898
CHEBI:45571
DSSTox_CID_1600
HEPTANOIC ACID (ENANTIC ACID)
ZINC1577199
AN-22645
ANW-16241
DSSTox_GSID_21600
KB-52382
TRA0079139
DSSTox_RID_76227
LMFA01010007
MFCD00004426
AI3-02073
NCIOpen2_005395
RTR-002226
ST51046282
TR-002226
AKOS000119950
Heptanoic acid, 97%, FG
Q-201191
S04-0165
BRN 1744723
FEMA No. 3348
FT-0626923
MLS002415755
SMR001261667
CH3-[CH2]5-COOH
Tox21_201830
Tox21_300342
111-14-8
F0001-0233
MCULE-1489137568
NCGC00091189-01
NCGC00091189-02
NCGC00091189-03
NCGC00254267-01
NCGC00259379-01
CAS-111-14-8
EINECS 203-838-7
Heptanoic acid, >=98.0% (GC)
Heptanoic acid, >=99.0% (GC)
MolPort-001-780-041
29267-EP2275419A2
29267-EP2284146A2
29267-EP2284147A2
29267-EP2284178A2
29267-EP2284179A2
29267-EP2298766A1
29267-EP2305687A1
29267-EP2311842A2
29267-EP2374787A1
4-02-00-00958 (Beilstein Handbook Reference)
E3F2CC4A-F2B5-4353-8922-355FA750FEAC
InChI=1/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9
Microorganism:

Yes

IUPAC nameheptanoic acid
SMILESCCCCCCC(=O)O
InchiInChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)
FormulaCH3(CH2)5COOH
PubChem ID8094
Molweight130.187
LogP2.26
Atoms23
Bonds22
H-bond Acceptor2
H-bond Donor1
Chemical ClassificationAcids carboxylic acids

mVOC Specific Details

Volatilization
A pKa of 4.8(1) indicates heptanoic acid will exist almost entirely in the anion form at pH values of 5 to 9 and therefore volatilization from water surfaces and moist soil is not expected to be an important fate process(2). Heptanoic acid is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 1.07X10-2 mm Hg(3).
Literature: (1) Serjeant EP, Dempsey B; Ionisation Constants of Organic Acids in Aqueous Solution IUPAC Chemical Data Series No.23 NY, NY: Pergamon Press. p. 287 (1979) (2) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000) (3) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, DC: Taylor and Francis (1989)
Soil Adsorption
The Koc of undissociated heptanoic acid is estimated as 490(SRC), using a log Kow of 2.42(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that undissociated heptanoic acid is expected to have moderate mobility in soil. The pKa of heptanoic acid is 4.8(4), indicating that this compound will exist almost entirely in anion form in the environment and anions generally do not adsorb more strongly to soils containing organic carbon and clay than their neutral counterparts(5).
Literature: (1) Sangster J; LOGKOW Databank, Sangster Res Lab, Montreal Quebec, Canada (1994) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 17-28 (1983) (4) Serjeant EP, Dempsey B; Ionisation Constants of Organic Acids in Aqueous Solution IUPAC Chemical Data Series No.23 NY, NY: Pergamon Press. p. 287 (1979) (5) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000)
Vapor Pressure
PressureReference
1.07X10-2 mm Hg at 25 deg CDaubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaBacteroides Fragilisclinical exudatesJulak et al. 2003
BacteriaBacteroides Pyogenesclinical exudatesJulak et al. 2003
BacteriaClostridium Bifermentansclinical exudatesJulak et al. 2003
BacteriaClostridium Difficileclinical exudatesJulak et al. 2003
BacteriaClostridium Perfringensclinical exudatesJulak et al. 2003
BacteriaClostridium Ramosumclinical exudatesJulak et al. 2003
BacteriaClostridium Septicumclinical exudatesJulak et al. 2003
BacteriaClostridium Sporogenesclinical exudatesJulak et al. 2003
BacteriaLactobacillus Casei NCIB 8010n/aTracey and Britz, 1989
BacteriaLactobacillus Plantarum NCIB 6376n/aTracey and Britz, 1989
BacteriaLactococcus Lactis DSM 20202n/aTracey and Britz, 1989
BacteriaLeuconostoc Cremoris DSM 20346n/aTracey and Britz, 1989
BacteriaLeuconostoc Dextranicum DSM 20484n/aTracey and Britz, 1989
BacteriaLeuconostoc Mesenteroides DSM 20343n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos B66n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 19n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 30n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 36n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 37Dn/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 7Bn/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos DSM 20252n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos DSM 20255n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos DSM 20257n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos Lc5xn/aTracey and Britz, 1989
BacteriaLeuconostoc Paramesenteroides DSM 20288n/aTracey and Britz, 1989
BacteriaPediococcus Damnosus DSM 20331n/aTracey and Britz, 1989
BacteriaBacillus Pumilus ES4promotion of performance of Chlorella sorokiniana ShihAmavizca et al. 2017
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaBacteroides Fragilispeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaBacteroides Pyogenespeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaClostridium Bifermentanspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaClostridium Difficilepeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaClostridium Perfringenspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaClostridium Ramosumpeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaClostridium Septicumpeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaClostridium Sporogenespeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaLactobacillus Casei NCIB 8010n/an/a
BacteriaLactobacillus Plantarum NCIB 6376n/an/a
BacteriaLactococcus Lactis DSM 20202n/an/a
BacteriaLeuconostoc Cremoris DSM 20346n/an/a
BacteriaLeuconostoc Dextranicum DSM 20484n/an/a
BacteriaLeuconostoc Mesenteroides DSM 20343n/an/a
BacteriaLeuconostoc Oenos B66n/an/a
BacteriaLeuconostoc Oenos 19n/an/a
BacteriaLeuconostoc Oenos 30n/an/a
BacteriaLeuconostoc Oenos 36n/an/a
BacteriaLeuconostoc Oenos 37Dn/an/a
BacteriaLeuconostoc Oenos 7Bn/an/a
BacteriaLeuconostoc Oenos DSM 20252n/an/a
BacteriaLeuconostoc Oenos DSM 20255n/an/a
BacteriaLeuconostoc Oenos DSM 20257n/an/a
BacteriaLeuconostoc Oenos Lc5xn/an/a
BacteriaLeuconostoc Paramesenteroides DSM 20288n/an/a
BacteriaPediococcus Damnosus DSM 20331n/an/a
BacteriaBacillus Pumilus ES4TSASPME-GCno


Nonanoic Acid

Mass-Spectra

Compound Details

Synonymous names
Pelargonsaeure
NoEthaCoEa
Nonansaeure
FBUKVWPVBMHYJY-UHFFFAOYSA-N
Nonanoate
Pelargon
pergonate
nonans
Pelargonic acid
1-octanecarboxylate
n-Pelargonate
NONANOIC ACID
Pelargic acid
pergonic acid
Caprylic-Capric Acid
IioA inverted question markuEa
KNA
Nonoic acid
Nonylic acid
1-Octanecarboxylic acid
8-carboxyoctyl
n-Nonoate
n-Nonylate
Nonanoic Acid Anion
1-Octanecarboxyic acid
n-pelargonic acid
Nonanoic acid, analytical standard
1-nonanoate
n-Nonanoic acid
n-Nonylic acid
3sz1
n-Nonoic acid
1-nonanoic acid
AC1L1QE7
AC1Q2VX7
AC1Q5W5X
Acid C9
octan-1 carboxylic acid
Pelargon [Russian]
Cirrasol 185A
Hexacid C-9
KSC175A3N
C9H18O2
SCHEMBL21966
C9:0
CTK0H5036
HMDB00847
N0288
P0952
QSPL 030
WLN: QV8
ACMC-2099ce
Caprylic-Capric Acid 658
CHEMBL108436
Nonanoic acid, >=97%
NSC62787
Pelargonic Acid 1202
97SEH7577T
bmse000499
C01601
Emery 1202
Emery 1203
Emery's L-114
Emfac 1202
HMS2269L08
HSDB 5554
Nonanoic acid, 96%
BBL027459
DTXSID3021641
Jsp000917
LP067835
LP097946
LS-2986
SBB058693
STL372710
A802476
CHEBI:29019
DSSTox_CID_1641
UNII-97SEH7577T
ZINC1529234
AN-43106
ANW-16380
DSSTox_GSID_21641
KB-58725
NSC 62787
NSC-62787
BB_SC-7262
DSSTox_RID_76255
Fatty acids, C8-1O
LMFA01010009
MFCD00004433
AI3-04164
CCG-231471
NCIOpen2_000142
NCIOpen2_000179
NCIOpen2_001763
NCIOpen2_002882
NCIOpen2_003483
RTR-002359
ST51037369
TR-002359
AKOS000118981
BB_SC-07262
EPA Pesticide Chemical Code 217500
Nonanoic acid, >=96%, FG
Q-201488
S04-0163
BRN 1752351
Fatty acids, C6-12
Fatty acids, C8-10
FEMA No. 2784
FT-0660055
FT-0695195
MLS001066339
SMR000112203
CH3-[CH2]7-COOH
Tox21_202426
Tox21_300022
112-05-0
NONANOIC ACID MFC9 H18 O2
Z1258948135
Nonanoic acid, natural, 98%, FG
Emery 1202 (Salt/Mix)
MCULE-4736597375
NCGC00164328-01
NCGC00164328-02
NCGC00164328-03
NCGC00253958-01
NCGC00259975-01
CAS-112-05-0
EINECS 203-931-2
EINECS 273-086-2
58253-02-4
68937-75-7
MolPort-000-881-522
83478-EP2305655A2
14047-60-0 (hydrochloride salt)
5112-16-3 (cadmium salt)
23282-34-0 (potassium salt)
7640-78-0 (zinc salt)
29813-38-5 (calcium salt)
4-02-00-01018 (Beilstein Handbook Reference)
F57B4D17-8824-403B-AE1B-FA425608BB39
InChI=1/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11
Microorganism:

Yes

IUPAC namenonanoic acid
SMILESCCCCCCCCC(=O)O
InchiInChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)
FormulaC9H18O2
PubChem ID8158
Molweight158.241
LogP3.14
Atoms29
Bonds28
H-bond Acceptor2
H-bond Donor1
Chemical ClassificationAcids carboxylic acids

mVOC Specific Details

Boiling Point
DegreeReference
254.5 deg CLide, D.R. CRC Handbook of Chemistry and Physics 86TH Edition 2005-2006. CRC Press, Taylor & Francis, Boca Raton, FL 2005, p. 3-398
Volatilization
A pKa of 4.95(1) indicates nonanoic acid will exist almost entirely in the anion form at pH values of 5 to 9 and therefore volatilization from water surfaces and moist soil is not expected to be an important fate process(2). Nonanoic acid is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 1.65X10-3 mm Hg(3).
Literature: (1) Dean JA; Handbook of Organic Chemistry, NY, NY: McGraw-Hill, Inc p. 8-45 (1987) (2) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000) (3) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals: Data Compilation. Design Inst Phys Prop Data, Amer Inst Chem Eng., Washington, DC: Taylor & Francis, Vol 4 (1995)
Soil Adsorption
The Koc of undissociated nonanoic acid is estimated as 1,700 for the free acid(SRC), using a log Kow of 3.42(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that undissociated nonanoic acid is expected to have low mobility in soil. The pKa of nonanoic acid is 4.95(4), indicating that this compound will exist almost entirely in anion form in the environment and anions generally do not adsorb more strongly to soils containing organic carbon and clay than their neutral counterparts(5).
Literature: (1) Sangster J; LOGKOW Databank, Sangster Res Lab, Montreal Quebec, Canada (1994) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 17-28 (1983) (4) Dean JA; Handbook of Organic Chemistry, NY, NY: McGraw-Hill, Inc p. 8-45 (1987) (5) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000)
Vapor Pressure
PressureReference
1.65X10-3 mm Hg at 25 deg CDaubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
MS-Links
MS-MS Spectrum 4715 - EI-B (HITACHI M-80) Positive
MS-MS Spectrum 4721 - LC-ESI-QQ (API3000, Applied Biosystems) 50V Negative
MS-MS Spectrum 14196
MS-MS Spectrum 201705
MS-MS Spectrum 14197
MS-MS Spectrum 4716 - EI-B (HITACHI M-80B) Positive
MS-MS Spectrum 1194 - Quattro_QQQ 25V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 4720 - LC-ESI-QQ (API3000, Applied Biosystems) 40V Negative
MS-MS Spectrum 4719 - LC-ESI-QQ (API3000, Applied Biosystems) 30V Negative
MS-MS Spectrum 7525
MS-MS Spectrum 14195
MS-MS Spectrum 4718 - LC-ESI-QQ (API3000, Applied Biosystems) 20V Negative
MS-MS Spectrum 1193 - Quattro_QQQ 10V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 7524
MS-MS Spectrum 4717 - LC-ESI-QQ (API3000, Applied Biosystems) 10V Negative
MS-MS Spectrum 7523
MS-MS Spectrum 1195 - Quattro_QQQ 40V Positive delivery=Flow_Injection analyzer=Triple_Quad
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaAzospirillum Brasilense Cdpromotion of performance of Chlorella sorokiniana Shihculture collection DSMZ 1843Amavizca et al. 2017
BacteriaBacillus Pumilus ES4promotion of performance of Chlorella sorokiniana ShihAmavizca et al. 2017
BacteriaEscherichia Coli DH5apromotion of performance of Chlorella sorokiniana ShihAmavizca et al. 2017
FungiGanoderma Lucidumnasaprophytic on deciduous treesZiegenbein et al., 2006
BacteriaAlpha Proteobacteria GroupStimulation of oviposition, directing egg laying to favorable habitat of Aedes aegypti.Ponnusamy et al., 2008
BacteriaClostridium Difficileoutbreak 2006 UKRees et al 2016
BacteriaGamma ProteobacteriaStimulation of oviposition, directing egg laying to favorable habitat of Aedes aegypti.Ponnusamy et al., 2008
BacteriaLactobacillus Casei NCIB 8010n/aTracey and Britz, 1989
BacteriaLactococcus Lactis DSM 20202n/aTracey and Britz, 1989
BacteriaLeuconostoc Cremoris DSM 20346n/aTracey and Britz, 1989
BacteriaLeuconostoc Dextranicum DSM 20484n/aTracey and Britz, 1989
BacteriaLeuconostoc Mesenteroides DSM 20343n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos B66n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 19n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 30n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 36n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 37Dn/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 7Bn/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos DSM 20252n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos DSM 20255n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos DSM 20257n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos Lc5xn/aTracey and Britz, 1989
BacteriaLeuconostoc Paramesenteroides DSM 20288n/aTracey and Britz, 1989
BacteriaPediococcus Damnosus DSM 20331n/aTracey and Britz, 1989
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaAzospirillum Brasilense CdTSASPME-GCno
BacteriaBacillus Pumilus ES4TSASPME-GCno
BacteriaEscherichia Coli DH5aTSASPME-GCno
FungiGanoderma LucidumnaGC/MSNo
BacteriaAlpha Proteobacteria Groupn/an/a
BacteriaClostridium Difficilebrain heart infusionGCxGC-TOF-MSyes
BacteriaGamma Proteobacterian/an/a
BacteriaLactobacillus Casei NCIB 8010n/an/a
BacteriaLactococcus Lactis DSM 20202n/an/a
BacteriaLeuconostoc Cremoris DSM 20346n/an/a
BacteriaLeuconostoc Dextranicum DSM 20484n/an/a
BacteriaLeuconostoc Mesenteroides DSM 20343n/an/a
BacteriaLeuconostoc Oenos B66n/an/a
BacteriaLeuconostoc Oenos 19n/an/a
BacteriaLeuconostoc Oenos 30n/an/a
BacteriaLeuconostoc Oenos 36n/an/a
BacteriaLeuconostoc Oenos 37Dn/an/a
BacteriaLeuconostoc Oenos 7Bn/an/a
BacteriaLeuconostoc Oenos DSM 20252n/an/a
BacteriaLeuconostoc Oenos DSM 20255n/an/a
BacteriaLeuconostoc Oenos DSM 20257n/an/a
BacteriaLeuconostoc Oenos Lc5xn/an/a
BacteriaLeuconostoc Paramesenteroides DSM 20288n/an/a
BacteriaPediococcus Damnosus DSM 20331n/an/a


Decan-1-ol

Mass-Spectra

Compound Details

Synonymous names
Nonylcacarbinol
DECYLALCOHOL
Nonylcarbinol
MWKFXSUHUHTGQN-UHFFFAOYSA-N
Panorama
Royaltac
Caprinic alcohol
Contak
Decanol
Decylic alcohol
Delete
n-Nonylcarbinol
Nonyl acarbinol
Antak
Capric alcohol
Decyl alcohol
n-decylalcohol
2-octylethylether
Primary decyl alcohol
1-Hydroxydecane
n-Decanol
Sprout-Off
AC1L1QFJ
AC1Q7CPP
DE1
n-Decatyl alcohol
n-Decyl alcohol
1-DECANOL
Alcohol C10
C10 alcohol
Kalcohl 10H
Royaltac-85
Conol 10N
Lorol C10
Sipol L10
1-Decanol, analytical standard
AC1Q2W84
Alcohols, C10-terpenoidal
Alfol 10
Decyl n- alcohol
Epal 10
KSC175K8J
Lorol 22
M251
Royaltac M-2
ACMC-1C43K
C10H22O
CHEMBL25363
Decan-1-ol
Decanol (mixed isomers)
Decanol (VAN)
SCHEMBL21645
Agent 504
Alcohol C-10
Alfol 810
BDBM36280
C 10 alcohol
CCRIS 654
CTK0H5584
D0031
DECYL ALCOHOL (mixed isomers)
Epal 810
HMDB11624
BIDD:ER0304
Dytol S-91
Emtrol 1601
Emtrol 1630B
Kalcohl 1098
RP22205
89V4LX791F
C01633
C8-10 Alcohols
DECYL, N- ALCOHOL
Fatty alcohol(C10)
HSDB 1072
n-Decan-1-ol
T 148
T-148
Tobacco sucker control agent 148
Tobacco sucker control agent 504
WLN: Q10
1-Decanol (natural)
AK163971
Decanol-(1)
DTXSID7021946
FEMA Number 2365
LP086706
LS-2655
NSC406313
OR001680
SBB059908
STL280520
UNII-6X61I5U3A4 component MWKFXSUHUHTGQN-UHFFFAOYSA-N
A802549
Capric alcohol, United States Pharmacopeia (USP) Reference Standard
CHEBI:28903
DSSTox_CID_1946
UNII-89V4LX791F
ZINC1529247
1-Decanol, >=99%
AN-43122
ANW-16446
Caswell No. 275A
DSSTox_GSID_21946
LS-59425
SC-19069
TRA0002445
1-Decanol, 99%
Alcohols, C8-10
Alcohols, C9-11
C-58513
DSSTox_RID_76419
LMFA05000062
MFCD00004747
Nacol 10-99
ACM36729585
AI3-02173
NSC 406313
NSC-406313
RTR-002412
ST24046421
ST51046175
TR-002412
AKOS000120014
EPA Pesticide Chemical Code 079038
J-002747
BRN 1735221
FEMA No. 2365
FT-0607691
I14-17880
Tox21_202186
Tox21_300078
112-30-1
F0001-0257
T-148 (VAN)
MCULE-7579570663
NCGC00163764-01
NCGC00163764-02
NCGC00163764-03
NCGC00163764-04
NCGC00254141-01
NCGC00259735-01
CAS-112-30-1
EINECS 203-956-9
EINECS 253-173-1
EINECS 287-621-2
36729-58-5
66455-17-2
70084-71-8
118374-94-0
1-decanol (ACD/Name 4.0)
1-Decanol, >=98%, FCC, FG
MolPort-001-792-070
1-Decanol, Selectophore(TM), >=98.0%
26303-54-8 (aluminum salt)
37909-25-4 (magnesium salt)
4-01-00-01815 (Beilstein Handbook Reference)
476960DD-B0CE-4D91-B27C-A9490A89B065
decan-1-ol, capric alcohol, decan-1-ol, decyl alcohol, alcohol C10, 1-decanol
InChI=1/C10H22O/c1-2-3-4-5-6-7-8-9-10-11/h11H,2-10H2,1H
Microorganism:

Yes

IUPAC namedecan-1-ol
SMILESCCCCCCCCCCO
InchiInChI=1S/C10H22O/c1-2-3-4-5-6-7-8-9-10-11/h11H,2-10H2,1H3
FormulaC10H22O
PubChem ID8174
Molweight158.285
LogP3.47
Atoms33
Bonds32
H-bond Acceptor1
H-bond Donor1
Chemical ClassificationAlcohols Alcohol

mVOC Specific Details

Volatilization
The Henry's Law constant for 1-decanol is reported as 4.78X10-5 atm-cu m/mole(1). This Henry's Law constant indicates that 1-decanol is expected to volatilize from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 27 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 12 days(SRC). 1-Decanol's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). 1-Decanol is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 8.51X10-3 mm Hg(3).
Literature: (1) Yaws CL et al; Waste Manag 17: 541-7 (1997) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Daubert TE, Danner RP; Physical & Thermodynamic Properties of Pure Chemicals: Data Compilation. New York, NY: Hemisphere Pub Corp (1989)
Soil Adsorption
The log Koc of 1-decanol has been reported as 2.59(1). According to a classification scheme(2), this log Koc value suggests that 1-decanol is expected to have moderate mobility in soil.
Literature: (1) Schuurmann G et al; Environ Sci Technol 40:7005-11 (2006) (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
0.00851 mm Hg at 25 deg CDaubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989., p. 4630
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaCitrobacter Freundii ATCC 33128American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology LaboratoryElgaali et al. 2002
BacteriaClostridium Difficileoutbreak 2006 UKRees et al 2016
BacteriaEnterobacter Aerogenes ATCC 13048American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology LaboratoryElgaali et al. 2002
BacteriaEnterobacter Aerogenes KY2American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology LaboratoryElgaali et al. 2002
BacteriaEnterobacter Cloacae ATCC 13047American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology LaboratoryElgaali et al. 2002
BacteriaEscherichia Colin/aTait et al., 2014
BacteriaEscherichia Coli ATCC 25922American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology LaboratoryElgaali et al. 2002
BacteriaKlebsiella Pneumoniaen/aTait et al., 2014
BacteriaLeuconostoc Mesenteroides ATCC 8086American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology LaboratoryElgaali et al. 2002
BacteriaSalmonella Paratyphi KYAmerican Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology LaboratoryElgaali et al. 2002
BacteriaSalmonella Typhimurium ATCC 14082American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology LaboratoryElgaali et al. 2002
BacteriaSerratia Marcescens Db11n/aWeise et al., 2014
BacteriaSerratia Odorifera DSM 4582n/aWeise et al., 2014
BacteriaSerratia Plymuthica AS9n/aWeise et al., 2014
BacteriaSerratia Proteamaculans 568n/aWeise et al., 2014
BacteriaShigella Sonnei ATCCV 25931American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology LaboratoryElgaali et al. 2002
BacteriaStaphylococcus Aureusn/aTait et al., 2014
FungiAspergillus VersicolorSchleibinger et al.,2005
Fungi Lasiodioplodia PseudotheobromaeOliveira et al. 2018
BacteriaEnterobacter Cloacaen/aArnold and Senter, 1998
BacteriaL Isteria Monocytogenesn/aArnold and Senter, 1998
BacteriaPseudomonas AurantiacaInhibition of mycelium growth and spore germinationFernando et al., 2005
BacteriaPseudomonas ChlororaphisInhibition of mycelium growth and spore germinationFernando et al., 2005
BacteriaPseudomonas CorrugateInhibition of mycelium growth and spore germinationFernando et al., 2005
BacteriaPseudomonas FluorescensInhibition of mycelium growth and spore germinationFernando et al., 2005
BacteriaSalmonella Enteritidisn/aArnold and Senter, 1998
BacteriaBacillus Strain D13antibacterialsoil Malaysia and Tibet, China General Microbial culture center CGMCCXie et al. 2016
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaCitrobacter Freundii ATCC 33128TS brothGC-MS SPMEyes
BacteriaClostridium Difficilebrain heart infusionGCxGC-TOF-MSyes
BacteriaEnterobacter Aerogenes ATCC 13048TS brothGC-MS SPMEyes
BacteriaEnterobacter Aerogenes KY2TS brothGC-MS SPMEyes
BacteriaEnterobacter Cloacae ATCC 13047TS brothGC-MS SPMEyes
BacteriaEscherichia ColiBHI Broth/ TS Broth/Glucose EF base brothGC-MS /Polar and non-polar GC Column
BacteriaEscherichia Coli ATCC 25922TS brothGC-MS SPMEyes
BacteriaKlebsiella PneumoniaeBHI Broth/ TS Broth/Glucose EF base brothGC-MS /Polar and non-polar GC Column
BacteriaLeuconostoc Mesenteroides ATCC 8086TS brothGC-MS SPMEyes
BacteriaSalmonella Paratyphi KYTS brothGC-MS SPMEyes
BacteriaSalmonella Typhimurium ATCC 14082TS brothGC-MS SPMEyes
BacteriaSerratia Marcescens Db11NBIIHeadspace trapping/ GC-MS
BacteriaSerratia Odorifera DSM 4582NBIIHeadspace trapping/ GC-MS
BacteriaSerratia Plymuthica AS9NBIIHeadspace trapping/ GC-MS
BacteriaSerratia Proteamaculans 568NBIIHeadspace trapping/ GC-MS
BacteriaShigella Sonnei ATCCV 25931TS brothGC-MS SPMEyes
BacteriaStaphylococcus AureusBHI Broth/ TS Broth/Glucose EF base brothGC-MS /Polar and non-polar GC Column
FungiAspergillus Versicoloringrain wallpaperGC/MS-SIMYes
Fungi Lasiodioplodia Pseudotheobromaeno
BacteriaEnterobacter CloacaeHS-SPME/GC-MS
BacteriaL Isteria MonocytogenesHS-SPME/GC-MS
BacteriaPseudomonas Aurantiacan/an/a
BacteriaPseudomonas Chlororaphisn/an/a
BacteriaPseudomonas Corrugaten/an/a
BacteriaPseudomonas Fluorescensn/an/a
BacteriaSalmonella EnteritidisHS-SPME/GC-MS
BacteriaBacillus Strain D13LBSPME-GC-MSyes


2-methylbutanoic Acid

Mass-Spectra

Compound Details

Synonymous names
Ethylmethylacetate
Methylbutyricacid
Ethylmethylacetic acid
Methylethylacetic acid
cavity conditioner
Methylbutyric acid
WLAMNBDJUVNPJU-UHFFFAOYSA-N
alpha-Methylbutyric acid
GC Conditioner
2-Ethylpropionate
2-Methylbutyrate
2-methylbutans
Active valeric acid
Methyl butyric acid
2-Ethylpropionic acid
2-Methylbutanoic acid
AC1Q5RQD
alpha-methyl butyric Acid
2-Methybutyric acid
2-METHYLBUTYRIC ACID
DL-2-Methylbutyrate
ethyl methyl acetic acid
NATURAL 2-METHYLBUTYRIC ACID
2-Methyl Butyrate
AC1L1QQ8
AC1Q2S2W
ACMC-20apgr
butane-2-carboxylic acid
Valeric acid, active
.alpha.-Methylbutyric acid
2-methyl-butanoic acid
2-Methylbutyric acid, analytical standard
DL-2-Methylbutyric acid
PAA170
PAA20 cpd
PAA60 cpd
2-Methyl butyric acid
2-methyl-butyric acid
Carbomer 941
carbomer-934
Carbopol 910
Carbopol 934
Carbopol 974P
KSC174S5L
Pemulen TR-1
Pemulen TR-2
2-Methyl-Butyric Acid Anion
Butanoic acid, methyl-
D-2-Methyl Butyrate
DL-2-Methy Butyrate
NSC7304
SCHEMBL49960
Carbomer 1342
Carbopol 1342
CTK0H4955
DL-ALPHA-METHYL-N-BUTYRIC ACID
HMDB02176
M0181
Butanoicacid, 2-methyl-
D-2-Methyl Butyric acid
DL-2-Methy Butyric acid
RP18771
VC31128
2-Methylbutyric acid (natrual)
C18319
HMS2270O06
LTBB002136
AM802977
CHEMBL1160012
DTXSID5021621
LS-2915
NSC 7304
NSC-7304
OR129719
OR129720
OR206578
2-METHYLBUTANOIC ACID (DL)
2-Methylbutyric acid (VAN)
A811487
CHEBI:37070
DSSTox_CID_1621
Nat. 2-Methyl Butyric Acid
2-Methylbutyric acid, 98%
AB1011869
AK-77434
AN-21587
AN-22760
AN-49786
ANW-16971
Butanoic acid, 2-methyl-
DSSTox_GSID_21621
KB-25100
LS-14739
Polymer of acrylic acid, cross-linked with allyl ethers of pentaerythritol
SC-22738
TRA0047814
Butyric acid, 2-methyl-
DSSTox_RID_76241
LMFA01020072
MFCD00002669
AI3-24202
CS-W001942
DB-003300
KB-231694
RTR-032178
RTR-033536
ST24028102
TR-032178
TR-033536
(1)-2-Methylbutyric acid
AKOS000121120
AKOS016843247
Carbomer 934 [USAN]
Carbomer 934p [USAN]
Carbomer 940 [USAN]
I04-0220
J-509893
Polymer of acrylic acid, cross-linked with allyl ethers of sucrose or pentaerythritol
(+)-2-methylbutanoic acid
(RS)-2-methyl-butyric acid
BRN 1098537
FEMA No. 2695
FT-0604458
FT-0605255
FT-0671578
MLS001055480
SMR000112113
I04-12788
Polymer of 2-propenoic acid, cross-linked with allyl ethers of pentaerythritol
2-Methylbutyric acid, >=98%, FG
Tox21_201807
Tox21_303584
116-53-0
600-07-7
F0001-0289
Z1245580532
Polymer of 2-propenoic acid, cross-linked with allyl ethers of sucrose or pentaerythritol
MCULE-5615925204
NCGC00090971-01
NCGC00090971-02
NCGC00257513-01
NCGC00259356-01
Polymer of 2-propenoic acid, cross-linked with allyl ethers of sucrose
(+/-)-2-Methylbutyrate
2-Methylbutyric acid; ( inverted exclamation markA)-2-Methylbutyric acid
CAS-116-53-0
EINECS 204-145-2
EINECS 209-982-7
(+/-)-2-Methylbutyric acid
MolPort-001-779-742
MolPort-039-193-764
Butyric acid, 2-methyl- (6CI,8CI)
(.+/-.)-2-Methylbutanoic acid
Butanoic acid, 2-methyl-, (S)-
Polymer of acrylic acid, cross-linked with allyl ethers of pentaerythritol. Molecular weight is approximately 750,000
4-02-00-00889 (Beilstein Handbook Reference)
Butanoic acid, 2-methyl-, (+ -)
Polymer of acrylic acid, cross-linked with allyl ethers of sucrose or pentaerythritol. Molecular weight is approximately 3,000,000
(+/-)-2-Methylbutyric acid, natural, >=98%, FG
Polymer of acrylic acid, cross-linked with allyl ethers of sucrose. Molecular weight is approximately 3,000,000
The viscosity of a neutralized 1.0 percent aqueous dispersion of Carbomer 1342 is between 9,500 and 26,500 centipoises
Microorganism:

Yes

IUPAC name2-methylbutanoic acid
SMILESCCC(C)C(=O)O
InchiInChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)
FormulaC5H10O2
PubChem ID8314
Molweight102.133
LogP1.46
Atoms17
Bonds16
H-bond Acceptor2
H-bond Donor1
Chemical ClassificationAcids carboxylic acids esters

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaStaphylococcus Aureusn/aPreti et. al., 2009
BacteriaSerratia Spp. B675n/aBruce et al., 2004
FungiSaccharomyces Cerevisiae Y1001n/aBruce et al., 2004
BacteriaStaphylococcus Aureusn/aHettinga et al., 2008
BacteriaClostridium Difficileoutbreak 2006 UKRees et al 2016
BacteriaLactobacillus Paracasei LSL 248nanaPogačić et al., 2016
BacteriaStaphylococcus AureusNational collection of type cultures (NCTC) UKTait et al., 2014
BacteriaStaphylococcus EpidermidisDSMZVerhulst et al. 2010
BacteriaStaphylococcus Sciuriattract Episyrphus balteatus; induced E. balteatus ovipositionfrom the gut flora of pea aphid Acyrthosiphon pisum honeydewLeroy et al., 2011
BacteriaStaphylococcus Xylosusn/aSchulz and Dickschat, 2007
FungiAspergillus UstusPolizzi et al., 2012
BacteriaAzospirillum Brasilense Cdpromotion of performance of Chlorella sorokiniana Shihculture collection DSMZ 1843Amavizca et al. 2017
BacteriaBacillus Pumilus ES4promotion of performance of Chlorella sorokiniana ShihAmavizca et al. 2017
BacteriaStigmatella Aurantiaca DW4/3-1n/aDickschat et al., 2005_5
Fungi Muscodor AlbusEzra et al. 2006
Fungi Penicillium SppEzra et al. 2006
Fungi Polysporus SulfureusEzra et al. 2006
BacteriaCorynebacterium Striatum RV2clinical isolateLemfack et al. 2016
BacteriaCorynebacterium Striatum V6894clinical isolateLemfack et al. 2016
BacteriaStaphylococcus Epidermidis ATCC 12228Lemfack et al. 2016
BacteriaStaphylococcus Epidermidis ATCC 14990clinical isolate,noseLemfack et al. 2016
BacteriaStaphylococcus Epidermidis DSM 3269clinical isolate,catheterLemfack et al. 2016
BacteriaStaphylococcus Epidermidis RP62Aclinical isolate,catheterLemfack et al. 2016
BacteriaStaphylococcus Haemolyticus CCM 2729clinical isolate,human skinLemfack et al. 2016
BacteriaStaphylococcus Intermedius 9Sclinical isolateLemfack et al. 2016
BacteriaStaphylococcus Saccharolyticus B5709clinical isolateLemfack et al. 2016
BacteriaStaphylococcus Schleiferi DSMZ 4807clinical isolateLemfack et al. 2016
BacteriaStaphylococcus Schleiferi H34clinical isolateLemfack et al. 2016
BacteriaStaphylococcus Schleiferi V431clinical isolateLemfack et al. 2016
BacteriaStaphylococcus Sciuri ATCC 29061Southernflying squirrel skinLemfack et al. 2016
BacteriaStaphylococcus Sciuri H4286clinical isolateLemfack et al. 2016
BacteriaStaphylococcus Sciuri ORclinical isolateLemfack et al. 2016
BacteriaStaphylococcus Sciuri V405clinical isolateLemfack et al. 2016
BacteriaStaphylococcus Sciuri Yclinical isolateLemfack et al. 2016
BacteriaStaphylococcus Warneri CCM 2730clinical isolate,human skinLemfack et al. 2016
BacteriaCollimonas Pratensis TER91narhizosphere of Marram grass in sandy dune soils, NetherlandsGarbeva et al., 2014
BacteriaMycobacterium Bovisn/aMCNerney et al., 2018
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaStaphylococcus AureusBlood agar/chocolate blood agaHS-SPME/GC-MS
BacteriaSerratia Spp. B675n/an/a
FungiSaccharomyces Cerevisiae Y1001n/an/a
BacteriaStaphylococcus AureusMilkHS-SPME/GC-MS
BacteriaClostridium Difficilebrain heart infusionGCxGC-TOF-MSyes
BacteriaLactobacillus Paracasei LSL 248curd-based broth mediumGC/MSYes
BacteriaStaphylococcus Aureusblood/choclate agarGC-Ms flame photometric detectorno
BacteriaStaphylococcus EpidermidisCLSA, charcoal, GC-MSno
BacteriaStaphylococcus Sciuri874 liquid mediumSPME-GC/MS
BacteriaStaphylococcus Xylosusn/an/a
FungiAspergillus Ustusmalt extract agar (MEA), wallpaper, plasterboardSPME/GC-MS
BacteriaAzospirillum Brasilense CdTSASPME-GCno
BacteriaBacillus Pumilus ES4TSASPME-GCno
BacteriaStigmatella Aurantiaca DW4/3-1n/an/a
Fungi Muscodor Albusno
Fungi Penicillium Sppno
Fungi Polysporus Sulfureusno
BacteriaCorynebacterium Striatum RV2brain heart infusion mediumPorapak / GC/MSno
BacteriaCorynebacterium Striatum V6894brain heart infusion mediumPorapak / GC/MSno
BacteriaStaphylococcus Epidermidis ATCC 12228brain heart infusion mediumPorapak / GC/MSno
BacteriaStaphylococcus Epidermidis ATCC 14990brain heart infusion mediumPorapak / GC/MSno
BacteriaStaphylococcus Epidermidis DSM 3269brain heart infusion mediumPorapak / GC/MSno
BacteriaStaphylococcus Epidermidis RP62Abrain heart infusion mediumPorapak / GC/MSno
BacteriaStaphylococcus Haemolyticus CCM 2729brain heart infusion mediumPorapak / GC/MSno
BacteriaStaphylococcus Intermedius 9Sbrain heart infusion mediumPorapak / GC/MSno
BacteriaStaphylococcus Saccharolyticus B5709brain heart infusion mediumPorapak / GC/MSno
BacteriaStaphylococcus Schleiferi DSMZ 4807brain heart infusion mediumPorapak / GC/MSno
BacteriaStaphylococcus Schleiferi H34brain heart infusion mediumPorapak / GC/MSno
BacteriaStaphylococcus Schleiferi V431brain heart infusion mediumPorapak / GC/MSno
BacteriaStaphylococcus Sciuri ATCC 29061brain heart infusion mediumPorapak / GC/MSno
BacteriaStaphylococcus Sciuri H4286brain heart infusion mediumPorapak / GC/MSno
BacteriaStaphylococcus Sciuri ORbrain heart infusion mediumPorapak / GC/MSno
BacteriaStaphylococcus Sciuri V405brain heart infusion mediumPorapak / GC/MSno
BacteriaStaphylococcus Sciuri Ybrain heart infusion mediumPorapak / GC/MSno
BacteriaStaphylococcus Warneri CCM 2730brain heart infusion mediumPorapak / GC/MSno
BacteriaCollimonas Pratensis TER91sand containing artificial root exudatesGC/MSNo
BacteriaMycobacterium BovisLoewenstein-Jensen mediaHeadspace analyze / SIFT-MS and TD-GC-MS.


2-methylbutan-1-ol

Mass-Spectra

Compound Details

Synonymous names
QPRQEDXDYOZYLA-UHFFFAOYSA-N
sec-Butylcarbinol
DL-sec-Butylcarbinol
2-Methylbutanol
Primary active amyl alcohol
Active amyl alcohol
Active primary amyl alcohol
AC1L1RKY
2-Methylbutyl alcohol
dl-sec-Butyl carbinol
2-methyl butanol
2-methyl-butanol
ACMC-1AU5T
KSC174S1N
AC1Q2S95
Nat.L-2-Methylbutanol
3-Methyl iso-butanol
7337AF
NSC8431
2-Methyl-n-butanol
CTK0H4916
M0175
RP18502
CHEMBL451923
ACMC-209de6
NE10348
2-Methylbutan-1-ol
HSDB 5626
CH3CH2CH(CH3)CH2OH
CCRIS 8805
2-METHYL-1-BUTANOL
2-Methyl butanol-1
LTBB003178
OR299404
NSC-8431
DTXSID5027069
NSC 8431
OR035255
Jsp002256
DSSTox_CID_7069
Butanol, 2-methyl-
CHEBI:48945
(-)2-methylbutanol
DSSTox_GSID_27069
AN-23135
L-2-Methyl-1-butanol
LS-46573
DL-2-Methyl-1-butanol
D-2-METHYL-1-BUTANOL
ANW-42009
TRA0021730
AN-19734
SC-94933
SC-08990
2-Methyl-1-butanol, analytical standard
Methyl-2-butan-1-ol
DSSTox_RID_78299
LMFA05000104
2-Methyl-Butan-1-Ol
MFCD00004743
DB-003288
TR-004975
RTR-004975
AI3-24190
J-510045
AKOS009159118
(+)-2-methylbutanol
FT-0691797
FT-0612896
BRN 1718810
DL-2-METHYL-1-BUTANOL, PRACT
I14-16605
1-Butanol, 2-methyl-
WLN: Q1Y2 & 1
Tox21_303200
Tox21_201558
F0001-0469
137-32-6
2-Methyl-1-butanol, >=99%
3B1-001142
NCGC00259107-01
MCULE-6521026296
NCGC00249069-01
( inverted exclamation markA)-2-Methyl-1-butanol
NCGC00256976-01
CAS-137-32-6
EINECS 205-289-9
EINECS 252-163-4
34713-94-5
(1)-2-Methylbutan-1-ol
2-Methyl-1-butanol, >=99%, FG
MolPort-001-783-235
2-Methyl-1-butanol, natural, 99%, FG
(+/-)-2-Methyl-1-butanol
4-01-00-01666 (Beilstein Handbook Reference)
(+/-)-2-Methyl-1-butanol, >=98.0% (GC)
Microorganism:

Yes

IUPAC name2-methylbutan-1-ol
SMILESCCC(C)CO
InchiInChI=1S/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3
FormulaCH3CH2CH(CH3)CH2OH
PubChem ID8723
Molweight88.15
LogP1.17
Atoms18
Bonds17
H-bond Acceptor1
H-bond Donor1
Chemical ClassificationAlcohols

mVOC Specific Details

Volatilization
2-Methyl-1-butanol has an experimentally measured Henry's Law constant of 1.41X10-5 atm-cu m/mole at 25 deg C(1). This value of Henry's Law constant indicates that volatilization from environmental waters is slow, but may be significant from shallow rivers(3). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep flowing 1 m/sec with a wind velocity of 3 m/sec) can be estimated to be about 61 hr(2,SRC). Volatilization half-life from an model environmental pond can be estimated to be about 28 days(3,SRC).
Literature: (1) Hine J, Mookerjee PK; J Org Chem 40: 292-8 (1975) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods NY: McGraw-Hill pp. 15-15 to 15-29 (1982) (3) US EPA; EXAMS II Computer Simulation (1987)
Soil Adsorption
Based upon a water solubility of 30,000 mg/l at 25 deg C(1), the Koc for 2-methyl-1-butanol can be estimated to be 15 from a regression-derived equation(2,SRC). Based upon a measured log Kow of 1.29(3), the Koc for 2-methyl-1-butanol can be estimated to be 120 from a regression-derived equation(2,SRC). These BCF values suggest that 2-methyl-1-butanol has high to very high soil mobility(4).
Literature: (1) Barton AFM; Alcohols With Water. International Union of Pure and Applied Chemistry. Solubility Data Series. Vol 15 (1984) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods NY: McGraw-Hill p. 4-9 (1982) (3) Valvani SC et al; J Pharm Sci 70: 502-7 (1981) (4) Swann RL et al; Res Rev 85: 23 (1983)
Vapor Pressure
PressureReference
3.13 mm Hg at 25 deg CDaubert TE; Danner RP; Physical and Thermodynamic Properties of Pure Chemicals: Data Compilation, NY: Hemisphere Pub Corp (1989)
MS-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaBacillus Amyloliquefaciens IN937an/aLee et al., 2012
BacteriaBacillus Subtilis GB03n/aLee et al., 2012
BacteriaPaenibacillus Polymyxa E681n/aLee et al., 2012
FungiTuber Aestivumn/aAyme Truffe of Grignan, 26230 France March et al., 2006
FungiTuber Brumalen/aAyme Truffe of Grignan, 26230 France March et al., 2006
FungiTuber Melanosporumn/aAyme Truffe of Grignan, 26230 France March et al., 2006
FungiTuber Mesentericumn/aAyme Truffe of Grignan, 26230 France March et al., 2006
FungiTuber MiesentericumNoneNone March et al., 2006
FungiTuber Rufumn/aAyme Truffe of Grignan, 26230 France March et al., 2006
FungiMuscodor Albus CZ-620n/aCorcuff et al., 2011
BacteriaCitrobacter FreundiiAmerican Type Culture Collection Robacker and Bartelt 1997
BacteriaClostridium Difficileoutbreak 2006 UKRees et al 2016
BacteriaEnterobacter Cloacae SM 639naubiquitary,intestinalSchoeller et al., 1997
BacteriaEscherichia Colin/aBunge et al., 2008
BacteriaEscherichia Coli ATCC15547American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology LaboratoryElgaali et al. 2002
BacteriaKlebsiella PneumoniaeAmerican Type Culture Collection Robacker and Bartelt 1997
BacteriaMycobacterium Bovisn/aMCNerney et al., 2015
BacteriaPaenibacillus Polymyxa Sb3-1collection TU GrazRybakova et al. 2017
BacteriaSalmonella Enterican/aBunge et al., 2008
BacteriaShigella Flexnerin/aBunge et al., 2008
BacteriaStaphylococcus EpidermidisDSMZVerhulst et al. 2010
BacteriaStreptomyces Albidoflavus AMI 246n/aSchoeller et al., 2002
BacteriaStreptomyces Albus Subsp. Pathocidicus IFO 13812n/aSchoeller et al., 2002
BacteriaStreptomyces Antibioticus CBS 659.68n/aSchoeller et al., 2002
BacteriaStreptomyces Antibioticus ETH 22014n/aSchoeller et al., 2002
BacteriaStreptomyces Aureofaciens ETH 13387n/aSchoeller et al., 2002
BacteriaStreptomyces Aureofaciens ETH 28832n/aSchoeller et al., 2002
BacteriaStreptomyces Coelicolor ATCC 21666n/aSchoeller et al., 2002
BacteriaStreptomyces Coelicolor DSM 40233n/aSchoeller et al., 2002
BacteriaStreptomyces Diastatochromogenes ETH 18822n/aSchoeller et al., 2002
BacteriaStreptomyces Diastatochromogenes IFO 13814n/aSchoeller et al., 2002
BacteriaStreptomyces Griseus ATCC 23345n/aSchoeller et al., 2002
BacteriaStreptomyces Griseus IFO 13849n/aSchoeller et al., 2002
BacteriaStreptomyces Hirsutus ATCC 19773n/aSchoeller et al., 2002
BacteriaStreptomyces Hirsutus ETH 1666n/aSchoeller et al., 2002
BacteriaStreptomyces Hygroscopicus ATCC 27438n/aSchoeller et al., 2002
BacteriaStreptomyces Hygroscopicus IFO 13255n/aSchoeller et al., 2002
BacteriaStreptomyces Murinus DSM 40091n/aSchoeller et al., 2002
BacteriaStreptomyces Murinus NRRL 8171n/aSchoeller et al., 2002
BacteriaStreptomyces Olivaceus ETH 6445n/aSchoeller et al., 2002
BacteriaStreptomyces Olivaceus ETH 7437n/aSchoeller et al., 2002
BacteriaStreptomyces Rishiriensis AMI 224n/aSchoeller et al., 2002
BacteriaStreptomyces Spp. AMI 240n/aSchoeller et al., 2002
BacteriaStreptomyces Thermoviolaceus CBS 111.62n/aSchoeller et al., 2002
BacteriaThermomonospora Fusca DSM 43792nasoilWilkins, 1996
FungiAlternaria Alternata(Fr.)Keissler (DSMZ 62006) Coculture With Fusarium Oxysporum F. Aechmeae(Fr.)Schltdl. (DSMZ 62297)DSMZWeikl et al. 2017
FungiArmillaria Mellean/aMueller et al., 2013
FungiAspergillus Candiduscompost Fischer et al. 2053
FungiAspergillus Fumigatuscompost Fischer et al. 2053
FungiAspergillus Ornatusn/aMeruva et al., 2004
FungiAspergillus VersicolorSchleibinger et al.,2005
FungiAspergillus Versicolor Tiraboschinadamp indoor environments, food productsSunesson et al., 1995
FungiAspergillus Vesicolorcompost Fischer et al. 2053
Fungi Aureobasidium Pullulans FN868849applesDavis et al. 2012
FungiAureobasidium Pullulans FN868850attracts waspsisolated from apples (with lepidopteran orchard pests)Davis et al., 2012
FungiCandida Shehataecacti, fruits, insects, natural habitatsNout and Bartelt 1998
FungiCandida Tropicalisn/aBunge et al., 2008
FungiChaetomium GlobosumSchleibinger et al.,2005
FungiEmericella Nidulanscompost Fischer et al. 2053
FungiEurotium AmstelodamiSchleibinger et al.,2005
FungiHypoxylon Antochroum Blacinaendophytic in Bursera lancifoliaUlloa-Benítez et al., 2016
FungiLaccaria Bicolorn/aMueller et al., 2013
FungiPaecilomyces Variotiicompost Fischer et al. 2053
FungiPaecilomyces Variotii Bainnacompost, soils, food productsSunesson et al., 1995
FungiPaxillus Involutus MAJn/aMueller et al., 2013
FungiPaxillus Involutus NAUn/aMueller et al., 2013
FungiPencillium ChrysogenumNoneNoneMeruva et al., 2004
FungiPenicillium BrevicompactumSchleibinger et al.,2005
FungiPenicillium Chrysogenumn/aMeruva et al., 2004
FungiPenicillium Clavigerumcompost Fischer et al. 2053
FungiPenicillium Commune Pittnain dry-cured meat products, cheeseSunesson et al., 1995
FungiPenicillium Glabrumcompost Fischer et al. 2053
FungiPholiota Squarrosan/aMueller et al., 2013
FungiRhizoctonia Solani AG2-2 IIIBcollection of the Sugar Beet Research Institute, Bergen op Zoom, The NetherlandsCordovez et al. 2017
FungiRhizopus Stolonifern/aMeruva et al., 2004
FungiSaccharomyces Cerevisiaegrape vineBecher et al. 2012
FungiSaccharomyces Cerevisiae CR1control citrus black spot disease fermentation processesToffano et al. 2017
FungiStropharia Rugosoannulatan/aMueller et al., 2013
FungiTrichodema Pseudokoningiin/aWheatley et al., 1997
FungiTrichodema Viriden/aWheatley et al., 1997
FungiTrichoderma VirideHung et al., 2013
FungiTuber Aestivumn/aProf. Mattia Bentivenga (Università di Perugia, Perugia, Italy) and in the fortywoodland of the Basilicata regionMauriello et al., 2004
FungiTuber Borchiin/aProf. Mattia Bentivenga (Università di Perugia, Perugia, Italy) and in the fortywoodland of the Basilicata regionMauriello et al., 2004
FungiTuber Brumalen/aProf. Mattia Bentivenga (Università di Perugia, Perugia, Italy) and in the fortywoodland of the Basilicata regionMauriello et al., 2004
FungiTuber Excavatumn/aProf. Mattia Bentivenga (Università di Perugia, Perugia, Italy) and in the fortywoodland of the Basilicata regionMauriello et al., 2004
FungiTuber Melanosporumn/aProf. Mattia Bentivenga (Università di Perugia, Perugia, Italy) and in the fortywoodland of the Basilicata regionMauriello et al., 2004
FungiVerticillium Longisporumn/aMueller et al., 2013
FungiXylaria Sp.naHaematoxylon brasiletto, Morelos, MexicoSánchez-Ortiz et al., 2016
FungiGeotrichum Candidumcompost mixed with milky fermented productZirbes et al. 2015
BacteriaActinomycetes Spp.Is weakly active against wood-decaying fungi.Schulz and Dickschat, 2007
BacteriaLactobacillus Rhamnosus LSL 212nanaPogačić et al., 2016
FungiTuber AestivumnaTarsul (as normal forest); Daix (man made orchard)Molinier et al., 2015
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaBacillus Amyloliquefaciens IN937aTryptic soy agarSPME coupled with GC-MS
BacteriaBacillus Subtilis GB03Tryptic soy agarSPME coupled with GC-MS
BacteriaPaenibacillus Polymyxa E681Tryptic soy agarSPME coupled with GC-MS
FungiTuber Aestivumn/aPressure balanced head-space sampling and GC/TOF-MS
FungiTuber Brumalen/aPressure balanced head-space sampling and GC/TOF-MS
FungiTuber Melanosporumn/aPressure balanced head-space sampling and GC/TOF-MS
FungiTuber Mesentericumn/aPressure balanced head-space sampling and GC/TOF-MS
FungiTuber MiesentericumNonePressure balanced head-space sampling and GC/TOF-MSNo
FungiTuber Rufumn/aPressure balanced head-space sampling and GC/TOF-MS
FungiMuscodor Albus CZ-620n/aHeadspace sampler/GC-MS
BacteriaCitrobacter Freundiitryptic soy broth SPME, GC-MSyes
BacteriaClostridium Difficilebrain heart infusionGCxGC-TOF-MSyes
BacteriaEnterobacter Cloacae SM 639AB medium + 1% citrateGC-FID,GC/MS
BacteriaEscherichia Colin/an/a
BacteriaEscherichia Coli ATCC15547TS brothGC-MS Super Qno
BacteriaKlebsiella Pneumoniaetryptic soy broth SPME, GC-MSyes
BacteriaMycobacterium BovisLoewenstein-Jensen mediaHeadspace analyze / SIFT-MS and TD-GC-MS.
BacteriaPaenibacillus Polymyxa Sb3-1GC-MS / SPMEno
BacteriaSalmonella Enterican/an/a
BacteriaShigella Flexnerin/an/a
BacteriaStaphylococcus EpidermidisCLSA, charcoal, GC-MSno
BacteriaStreptomyces Albidoflavus AMI 246n/an/a
BacteriaStreptomyces Albus Subsp. Pathocidicus IFO 13812n/an/a
BacteriaStreptomyces Antibioticus CBS 659.68n/an/a
BacteriaStreptomyces Antibioticus ETH 22014n/an/a
BacteriaStreptomyces Aureofaciens ETH 13387n/an/a
BacteriaStreptomyces Aureofaciens ETH 28832n/an/a
BacteriaStreptomyces Coelicolor ATCC 21666n/an/a
BacteriaStreptomyces Coelicolor DSM 40233n/an/a
BacteriaStreptomyces Diastatochromogenes ETH 18822n/an/a
BacteriaStreptomyces Diastatochromogenes IFO 13814n/an/a
BacteriaStreptomyces Griseus ATCC 23345n/an/a
BacteriaStreptomyces Griseus IFO 13849n/an/a
BacteriaStreptomyces Hirsutus ATCC 19773n/an/a
BacteriaStreptomyces Hirsutus ETH 1666n/an/a
BacteriaStreptomyces Hygroscopicus ATCC 27438n/an/a
BacteriaStreptomyces Hygroscopicus IFO 13255n/an/a
BacteriaStreptomyces Murinus DSM 40091n/an/a
BacteriaStreptomyces Murinus NRRL 8171n/an/a
BacteriaStreptomyces Olivaceus ETH 6445n/an/a
BacteriaStreptomyces Olivaceus ETH 7437n/an/a
BacteriaStreptomyces Rishiriensis AMI 224n/an/a
BacteriaStreptomyces Spp. AMI 240n/an/a
BacteriaStreptomyces Thermoviolaceus CBS 111.62n/an/a
BacteriaThermomonospora Fusca DSM 43792Nutrient agar CM3GC/MS
FungiAlternaria Alternata(Fr.)Keissler (DSMZ 62006) Coculture With Fusarium Oxysporum F. Aechmeae(Fr.)Schltdl. (DSMZ 62297)malt extract agarSBSE-GC-MSno
FungiArmillaria MelleaMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
FungiAspergillus Candidusyest extract sucroseTenax/GC-MSno
FungiAspergillus Fumigatusyest extract sucroseTenax/GC-MSno
FungiAspergillus OrnatusPotato dextrose agar and tobacco products.Closedloop stripping analysis and GC/TOF-MS.
FungiAspergillus Versicoloringrain wallpaperGC/MS-SIMYes
FungiAspergillus Versicolor TiraboschiDG18GC/MS
FungiAspergillus Vesicoloryest extract sucroseTenax/GC-MSno
Fungi Aureobasidium Pullulans FN868849Sabouraud dextrose agarGC-MSyes
FungiAureobasidium Pullulans FN868850Sabouraud Dextrose AgarGC/FIDYes
FungiCandida Shehataeyeast malt agarSPME, GC-MSyes
FungiCandida Tropicalisn/an/a
FungiChaetomium Globosumingrain wallpaperGC/MS-SIMYes
FungiEmericella Nidulansyest extract sucroseTenax/GC-MSno
FungiEurotium Amstelodamiingrain wallpaperGC/MS-SIMYes
FungiHypoxylon Antochroum BlaciPDA/WA + 500 mg l^-1 ChloramphenicolSPME-GC/MSYes
FungiLaccaria BicolorMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
FungiPaecilomyces Variotiiyest extract sucroseTenax/GC-MSno
FungiPaecilomyces Variotii BainDG18,MEAGC/MS
FungiPaxillus Involutus MAJMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
FungiPaxillus Involutus NAUMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
FungiPencillium ChrysogenumPotato dextrose agar and tobacco products.Closedloop stripping analysis and GC/TOF-MS.Yes
FungiPenicillium Brevicompactumingrain wallpaperGC/MS-SIMYes
FungiPenicillium ChrysogenumPotato dextrose agar and tobacco products.Closedloop stripping analysis and GC/TOF-MS.
FungiPenicillium Clavigerumyest extract sucroseTenax/GC-MSno
FungiPenicillium Commune PittDG18,MEAGC/MS
FungiPenicillium Glabrumyest extract sucroseTenax/GC-MSno
FungiPholiota SquarrosaMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
FungiRhizoctonia Solani AG2-2 IIIBPotato Dextrose Agar6Tenax TA / TDGC-MSyes
FungiRhizopus StoloniferPotato dextrose agar and tobacco products.Closedloop stripping analysis and GC/TOF-MS.
FungiSaccharomyces Cerevisiaesynthetic minimal mediumGC-MS, EIyes
FungiSaccharomyces Cerevisiae CR1YEPDAGC/MSno
FungiStropharia RugosoannulataMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
FungiTrichodema PseudokoningiiMalt extract/Low mediumGC/MS
FungiTrichodema VirideMalt extract/Low mediumGC/MS
FungiTrichoderma VirideMalt extract agar Headspace volatiles collected with colomn/TD-GC-MSYes
FungiTuber Aestivumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
FungiTuber Borchiin/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
FungiTuber Brumalen/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
FungiTuber Excavatumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
FungiTuber Melanosporumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
FungiVerticillium LongisporumMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
FungiXylaria Sp.PDA mediumSPME-GC/MSYes
FungiGeotrichum Candidummedium 863SPME-GC-MSyes
BacteriaActinomycetes Spp.n/an/a
BacteriaLactobacillus Rhamnosus LSL 212curd-based broth mediumGC/MSYes
FungiTuber AestivumnaSPME-GC/MSNo


Hexanoic Acid

Mass-Spectra

Compound Details

Synonymous names
Pentanecarboxylic acid
pentylformate
capronate
FUZZWVXGSFPDMH-UHFFFAOYSA-N
hexylate
Kyselina kapronova
Pentylformic acid
1-pentanecarboxylate
Butylacetic acid
Pentiformic acid
Capronic acid
HEXANOIC ACID
Caproic acid
Hexoic acid
Hexylic acid
1-Pentanecarboxylic acid
5-carboxypentyl
hexansäure
n-caproate
n-hexoate
n-hexylate
AC1Q2VOK
Hexanoic acid Caproic acid
Hexanoic acid, analytical standard
Nat.Hexanoic Acid
1-hexanoate
ACMC-1BTHO
n-Caproic acid
n-Hexanoic acid
n-Hexylic acid
n-Hexoic acid
1-Hexanoic acid
AC1L1RW7
Acid C6
Pentane-1-carboxylic acid
Kyselina kapronova [Czech]
methyl 5-pentanoic acid
SCHEMBL3867
ethyl 4-butanoic acid
KSC177A6N
M557
CHEMBL14184
Hexacid 698
Hexanoic acid (natural)
NSC8266
UN2829
1F8SN134MX
BDBM16433
C6:0
CTK0H7066
HMDB00535
WLN: QV5
hexanoic acid (caproic acid)
Hexanoic acid, >=99%
RP19238
5-Carboxypentyl-Sepharose® 4B N-succinimidyl ester
bmse000351
C01585
CCRIS 1347
CH3(CH2)4COOH
Hexanoic acid, 99%
HSDB 6813
UNII-1F8SN134MX
AN-1410
DTXSID7021607
LP071647
LP097943
LS-2796
NSC 8266
NSC-8266
SBB053586
(C6-C12)Alkylcarboxylic acid
CHEBI:30776
DSSTox_CID_1607
Fatty Acid 1210
ZINC1529230
ANW-20709
DSSTox_GSID_21607
HEXANOIC ACID (CAPROIC ACID)
TRA0069554
DSSTox_RID_76233
LMFA01010006
MFCD00004421
AI3-07701
NCIOpen2_005355
RTR-035704
ST51046281
TR-035704
(C5-C9) Monobasic acids
(C6-C12) Alkylcarboxylic acid
AKOS000119844
I04-1053
J-007673
BRN 0773837
FEMA No. 2559
FT-0659402
C6:0 (Lipid numbers)
CH3-[CH2]4-COOH
Z955123566
Tox21_201517
Tox21_300406
142-62-1
Hexanoic acid, natural, >=98%, FCC
8040-17-3
Hexanoic acid, >=98%, FCC, FG
MCULE-1671810139
NCGC00248020-01
NCGC00248020-02
NCGC00254504-01
NCGC00259067-01
CAS-142-62-1
EINECS 205-550-7
EINECS 267-013-3
EINECS 271-676-4
EINECS 274-509-3
51109-46-7
53896-26-7
68603-84-9
70248-25-8
Caproic acid [UN2829] [Corrosive]
Hexanoic acid, natural, >=98%, FCC, FG
MolPort-001-769-761
11034-EP2269610A2
11034-EP2270002A1
11034-EP2277848A1
11034-EP2284146A2
11034-EP2284147A2
11034-EP2289510A1
11034-EP2298313A1
11034-EP2316457A1
11034-EP2316458A1
11034-EP2316825A1
11034-EP2316826A1
11034-EP2316827A1
11034-EP2316828A1
16407-EP2275401A1
16407-EP2281563A1
16407-EP2284160A1
16407-EP2289890A1
16407-EP2305646A1
16407-EP2305687A1
16407-EP2311824A1
16407-EP2311842A2
16407-EP2316459A1
16407-EP2374787A1
16420-EP2275401A1
16420-EP2281563A1
16420-EP2289890A1
16420-EP2305646A1
16420-EP2311842A2
16420-EP2316459A1
Caproic acid [UN2829] [Corrosive]
Hexanoic acid, purum, >=98.0% (GC)
19455-00-6 (potassium salt)
10051-44-2 (sodium salt)
38708-95-1 (calcium salt)
4-02-00-00917 (Beilstein Handbook Reference)
25401AB4-1ECB-481F-AC91-EAAFC9329BDD
16571-42-9 (manganese(2+) salt)
13476-79-4 (copper(2+) salt)
Carboxylic acids, C6-18 and C6-18-unsatd. mono- and C8-15-di-
InChI=1/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8
Microorganism:

Yes

IUPAC namehexanoic acid
SMILESCCCCCC(=O)O
InchiInChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)
FormulaC6H12O2
PubChem ID8892
Molweight116.16
LogP1.81
Atoms20
Bonds19
H-bond Acceptor2
H-bond Donor1
Chemical ClassificationAcids carboxylic acids

mVOC Specific Details

Volatilization
The pKa of hexanoic acid is 4.88(1), indicating that this compound will exist predominantly as an anion under environmental conditions. Volatilization will not occur from water and moist soils since anions do not volatilize(SRC). Hexanoic acid is not expected to volatilize from dry soil surfaces(SRC), based upon an extrapolated vapor pressure of 0.0435 mm Hg at 25 deg C(2).
Literature: (1) Riddick, JA et al;. Techniques of Chemistry 4th ed Volume II. Organic Solvents. New York, NY: John Wiley and Sons, pp 372 (1985)(2) Daubert TE, Danner RP; Physical & Thermodynamic Properties of Pure Chemicals: Data Compilation, NY: Hemisphere Pub Corp (1989)
Soil Adsorption
Koc values of 26, 24 and 37 have been experimentally measured, for an acidic forest soil (pH 2.8, 4.85% organic carbon), agricultural soil (pH 6.7, 1.25% organic carbon), and a lake sediment (pH 7.1, 1.58% organic carbon), respectively(1). According to a classification scheme(2), these measured Koc values suggest that hexanoic acid is very highly mobile in soil(SRC). In addition, the pKa of hexanoic acid is 4.88(3), indicating that this compound will primarily exist as an anion in the environment, and anions generally possess high mobility in soil(4).
Literature: (1) Von Oepen B et al; Chemosphere 22: 285-304 (1991) (2) Swann RL et al; Res Rev 85: 23 (1983) (3) Riddick, JA et al;. Techniques of Chemistry 4th ed Volume II. Organic Solvents. New York, NY: John Wiley and Sons, pp 372 (1985) (4) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000)
Vapor Pressure
PressureReference
0.0435 mm at 25 deg C (est)Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaAzospirillum Brasilense Cdpromotion of performance of Chlorella sorokiniana Shihculture collection DSMZ 1843Amavizca et al. 2017
BacteriaBacillus Pumilus ES4promotion of performance of Chlorella sorokiniana ShihAmavizca et al. 2017
BacteriaClostridium Sp.n/aStotzky and Schenk, 1976
BacteriaEscherichia Coli DH5apromotion of performance of Chlorella sorokiniana ShihAmavizca et al. 2017
BacteriaPeptococcus Nigerclinical exudatesJulak et al. 2003
BacteriaPeptostreptococcus Anaerobicusclinical exudatesJulak et al. 2003
BacteriaPeptostreptococcus Asaccharolyticusclinical exudatesJulak et al. 2003
BacteriaPeptostreptococcus Prevotiiclinical exudatesJulak et al. 2003
FungiCandida Albicansclinical exudatesJulak et al. 2003
BacteriaLactobacillus Casei NCIB 8010n/aTracey and Britz, 1989
BacteriaLactobacillus Paracasei CIRM849naMajorero cheesePogačić et al., 2016
BacteriaLactobacillus Plantarum NCIB 6376n/aTracey and Britz, 1989
BacteriaLactococcus Lactis DSM 20202n/aTracey and Britz, 1989
BacteriaLeuconostoc Cremoris DSM 20346n/aTracey and Britz, 1989
BacteriaLeuconostoc Dextranicum DSM 20484n/aTracey and Britz, 1989
BacteriaLeuconostoc Mesenteroides DSM 20343n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos B66n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 19n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 30n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 36n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 37Dn/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 7Bn/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos DSM 20252n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos DSM 20255n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos DSM 20257n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos Lc5xn/aTracey and Britz, 1989
BacteriaLeuconostoc Paramesenteroides DSM 20288n/aTracey and Britz, 1989
BacteriaPediococcus Damnosus DSM 20331n/aTracey and Britz, 1989
BacteriaStreptomyces Spp.n/aSchulz and Dickschat, 2007
BacteriaClostridium Difficileoutbreak 2006 UKRees et al 2016
BacteriaPaenibacillus Sp. P4narhizosphere of Marram grass in sandy dune soils, NetherlandsGarbeva et al., 2014
BacteriaPedobacter Sp. V48narhizosphere of Marram grass in sandy dune soils, NetherlandsGarbeva et al., 2014
FungiGanoderma Lucidumnasaprophytic on deciduous treesZiegenbein et al., 2006
FungiSpongiporus Leucomallellusnasaprophytic mostly on wet, old pinesZiegenbein et al., 2006
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaAzospirillum Brasilense CdTSASPME-GCno
BacteriaBacillus Pumilus ES4TSASPME-GCno
BacteriaClostridium Sp.n/an/a
BacteriaEscherichia Coli DH5aTSASPME-GCno
BacteriaPeptococcus Nigerpeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaPeptostreptococcus Anaerobicuspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaPeptostreptococcus Asaccharolyticuspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaPeptostreptococcus Prevotiipeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
FungiCandida Albicanspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaLactobacillus Casei NCIB 8010n/an/a
BacteriaLactobacillus Paracasei CIRM849curd-based broth mediumGC/MSYes
BacteriaLactobacillus Plantarum NCIB 6376n/an/a
BacteriaLactococcus Lactis DSM 20202n/an/a
BacteriaLeuconostoc Cremoris DSM 20346n/an/a
BacteriaLeuconostoc Dextranicum DSM 20484n/an/a
BacteriaLeuconostoc Mesenteroides DSM 20343n/an/a
BacteriaLeuconostoc Oenos B66n/an/a
BacteriaLeuconostoc Oenos 19n/an/a
BacteriaLeuconostoc Oenos 30n/an/a
BacteriaLeuconostoc Oenos 36n/an/a
BacteriaLeuconostoc Oenos 37Dn/an/a
BacteriaLeuconostoc Oenos 7Bn/an/a
BacteriaLeuconostoc Oenos DSM 20252n/an/a
BacteriaLeuconostoc Oenos DSM 20255n/an/a
BacteriaLeuconostoc Oenos DSM 20257n/an/a
BacteriaLeuconostoc Oenos Lc5xn/an/a
BacteriaLeuconostoc Paramesenteroides DSM 20288n/an/a
BacteriaPediococcus Damnosus DSM 20331n/an/a
BacteriaStreptomyces Spp.n/an/a
BacteriaClostridium Difficilebrain heart infusionGCxGC-TOF-MSyes
BacteriaPaenibacillus Sp. P4sand containing artificial root exudatesGC/MSNo
BacteriaPedobacter Sp. V48sand containing artificial root exudatesGC/MSNo
FungiGanoderma LucidumnaGC/MSNo
FungiSpongiporus LeucomallellusnaGC/MSNo


3-methylbutanoic Acid

Mass-Spectra

Compound Details

Synonymous names
Isovaleriansaeure
Isovalericacid
Isovalerianic
Isobutylformic acid
Isopropylacetic acid
isovalerate
Kyselina isovalerova
METHYLBUTANOIC ACID
GWYFCOCPABKNJV-UHFFFAOYSA-N
Isopentanoic acid
Isovalerianic acid
3-Methylbuttersaeure
b-Methylbutyrate
ISOVALERIC ACID
beta-Methylbutyric acid
Delphinic acid
NATURAL ISOVALERIC ACID
3-Methylbutyrate
b-Methylbutyric acid
Isobutyl formic acid
IVA
methyl butanoic acid
3-Methylbutyric
Isovaleric acid, analytical standard
3-Methylbutanoic acid
3-Methylbutyric acid|
iso-valeric acid
3-Methylbutyric acid
ACMC-1BMPI
Isopropyl Acetic Acid, natural
AC1L1V6N
iso-C4H9COOH
Kyselina isovalerova [Czech]
Methylbutanoic acid (Related)
3-methyl-butanoic acid
3,4-Diisovaleryl adrenaline
.beta.-Methylbutyric acid
3-methyl butyric acid
3-methyl-butyric acid
3-Methylbutyric acid: isopropyl-Acetate
AC1Q1P73
Isovaleric acid (natural)
KSC489M7P
S153
Acetic acid, isopropyl-
SCHEMBL43436
3-Methylbutyric acid: isopropyl-Acetic acid
CTK3I9677
HMDB00718
HSDB 629
3-methyl-n-butyric acid
CHEMBL568737
DB03750
Isovaleric acid, 99%
NSC62783
RP18769
STR08356
1BR7X184L5
bmse000373
C08262
ZINC388188
AK116943
BBL027399
BC677309
DTXSID5029182
LS-2386
OR025022
OR111348
OR376668
OR376669
STL146358
WLN: QV1Y1&1
CHEBI:28484
DSSTox_CID_9182
UNII-1BR7X184L5
AJ-20479
AN-21437
ANW-30978
Butanoic acid, 3-methyl-
DSSTox_GSID_29182
Isovaleric acid sodium salt (Salt/Mix)
KB-52997
NSC 62783
NSC-62783
SC-27287
TRA0072843
BB_NC-2309
Butyric acid, 3-methyl-
DSSTox_RID_78698
LMFA01020181
MFCD00002726
AI3-24132
FEMA Number: 3102
RTR-018005
ST24028594
TR-018005
AKOS000119861
J-522594
BRN 1098522
FEMA No. 3102
FT-0627533
I14-10601
Z955123492
Isovaleric acid, natural, >=98%, FG
Tox21_201604
503-74-2
F2191-0067
NA 1760 (Related)
Isovaleric acid, >=99%, FCC, FG
MCULE-5805071360
NCGC00249082-01
NCGC00259153-01
CAS-503-74-2
EINECS 207-975-3
35915-22-1
7050-EP2286915A2
7050-EP2287153A1
7050-EP2289892A1
7050-EP2292590A2
7050-EP2295417A1
7050-EP2301934A1
7050-EP2305656A1
7050-EP2305675A1
7050-EP2308509A1
7050-EP2308828A2
7050-EP2308848A1
7050-EP2308872A1
7050-EP2314585A1
7050-EP2316829A1
7050-EP2374791A1
MolPort-000-871-620
31567-EP2275401A1
31567-EP2277861A1
31567-EP2298763A1
31567-EP2308858A1
31567-EP2311816A1
31567-EP2311817A1
31567-EP2374790A1
66994-EP2298772A1
66994-EP2308839A1
Butanoic acid, 3-methyl-, (R)-
4-02-00-00895 (Beilstein Handbook Reference)
InChI=1/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7
Microorganism:

Yes

IUPAC name3-methylbutanoic acid
SMILESCC(C)CC(=O)O
InchiInChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)
FormulaC5H10O2
PubChem ID10430
Molweight102.133
LogP1.21
Atoms17
Bonds16
H-bond Acceptor2
H-bond Donor1
Chemical ClassificationAcids carboxylic acids esters

mVOC Specific Details

Boiling Point
DegreeReference
176.5 °CPhysProp
176.5 DEG C @ 760 MM HGLide, D.R. (ed.). CRC Handbook of Chemistry and Physics. 76th ed. Boca Raton, FL: CRC Press Inc., 1995-1996., p. 3-98
Volatilization
The Henry's Law constant for isovaleric acid was measured as 8.33X10-7 atm-cu m/mole(1). This value indicates that isovaleric acid will volatilize slowly from water surfaces(2,SRC). Based on this Henry's Law constant, the estimated volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec) is estimated as approximately 45 days(2,SRC). The estimated volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec) is estimated as approximately 330 days(2,SRC). In addition, a pKa of 4.78 for isovaleric acid(3) indicates that isovaleric acid will not significantly volatilize from water as it will exist predominately in the ionic form under environmental pHs(SRC). Isovaleric acid's Henry's Law constant(1) indicates that volatilization from moist soil surfaces may occur(SRC). Isovaleric acid is not expected to volatilize from dry soil surfaces(SRC) based on a measured vapor pressure of 0.44 mm Hg(4).
Literature: (1) Khan I, Brimblecombe P; J Aerosol Sci 23: S897-S900 (1992) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington,DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Leung HW, Paustenbach DJ; Am J Ind Med 18: 714-23 (1990) (4) Yaws CL; Handbook of Vapor Pressure, Vol 2 C5 to C7 Compounds, Houston,TX: Gulf Publ Co. p. 387 (1994)
Soil Adsorption
The Koc of isovaleric acid is estimated as approximately 100(SRC), using a measured log Kow of 1.16(1) and a regression-derived equation(2,SRC). According to a recommended classification scheme(3), this estimated Koc value suggests that isovaleric acid is expected to have high mobility in soil(SRC).
Literature: (1) Hansch C et al; Exploring QSAR. Hydrophobic, Electronic, and Steric Constants. ACS Prof Ref Book. Heller SR (consult ed) Washington, DC: Amer Chem Soc p. 14 (1995) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 23 (1983)
Vapor Pressure
PressureReference
0.44 mm Hg at 25 deg CYaws CL; Handbook of Vapor Pressure, Vol 2 C5 to C7 Compounds, Houston, TX: Gulf Publishing Co. p. 387 (1994)
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaKlebsiella Pneumoniaen/aJulak et al., 2003
BacteriaStaphylococcus Aureusn/aJulak et al., 2003
BacteriaStaphylococcus Aureusmilk of cowsHettinga et al 2010
BacteriaEscherichia Coli O157:H7China Center of Industrial culture Collection, China General Microbiological Culture Collection CenterChen et Al. 2016
BacteriaSerratia Spp. B2675n/aBruce et al., 2004
BacteriaSerratia Spp. B675n/aBruce et al., 2004
BacteriaStaphylococcus Aureus ATCC 6538China Center of Industrial culture Collection, China General Microbiological Culture Collection CenterChen et Al. 2016
FungiSaccharomyces Cerevisiae Y1001n/aBruce et al., 2004
BacteriaBurkholderia Andropogonis LMG 2129n/aBlom et al., 2011
BacteriaBurkholderia Anthina LMG 20980n/aBlom et al., 2011
BacteriaBurkholderia Caledonica LMG 19076n/aBlom et al., 2011
BacteriaBurkholderia Caribensis LMG 18531n/aBlom et al., 2011
BacteriaBurkholderia Caryophylli LMG 2155n/aBlom et al., 2011
BacteriaBurkholderia Fungorum LMG 16225n/aBlom et al., 2011
BacteriaBurkholderia Gladioli LMG 2216n/aBlom et al., 2011
BacteriaBurkholderia Glathei LMG 14190n/aBlom et al., 2011
BacteriaBurkholderia Glumae LMG 2196n/aBlom et al., 2011
BacteriaBurkholderia Graminis LMG 18924n/aBlom et al., 2011
BacteriaBurkholderia Lata LMG 22485n/aBlom et al., 2011
BacteriaBurkholderia Pyrrocinia LMG 21822n/aBlom et al., 2011
BacteriaBurkholderia Xenovorans LMG 21463n/aBlom et al., 2011
BacteriaCellulomonas Udan/aBlom et al., 2011
BacteriaEscherichia Colin/aTait et al., 2014
BacteriaEscherichia Coli OP50n/aBlom et al., 2011
BacteriaKlebsiella Pneumoniaen/aTait et al., 2014
BacteriaLactobacillus Paracasei LSL 248nanaPogačić et al., 2016
BacteriaPseudomonas Chlororaphisn/aBlom et al., 2011
BacteriaSalinispora Tropica CNB-440namarine sedimentGroenhagen et al., 2016
BacteriaSerratia Plymuthica IC14n/aBlom et al., 2011
BacteriaStaphylococcus Aureusn/aTait et al., 2014
BacteriaStaphylococcus EpidermidisDSMZVerhulst et al. 2010
BacteriaStaphylococcus Sciuriattract Episyrphus balteatusfrom the gut flora of pea aphid Acyrthosiphon pisum honeydewLeroy et al., 2011
BacteriaStaphylococcus Xylosusn/aSchulz and Dickschat, 2007
BacteriaClostridium Difficileoutbreak 2006 UKRees et al 2016
BacteriaStigmatella Aurantiaca DW4/3-1n/aDickschat et al., 2005_5
BacteriaBacillus Amyloliquefaciens IN937an/aLee et al., 2012
BacteriaBacillus Subtilis GB03n/aLee et al., 2012
BacteriaCorynebacterium Striatum RV2clinical isolateLemfack et al. 2016
BacteriaCorynebacterium Striatum V6894clinical isolateLemfack et al. 2016
BacteriaPaenibacillus Polymyxa E681n/aLee et al., 2012
BacteriaStaphylococcus Epidermidis ATCC 12228Lemfack et al. 2016
BacteriaStaphylococcus Epidermidis ATCC 14990clinical isolate,noseLemfack et al. 2016
BacteriaStaphylococcus Epidermidis DSM 3269clinical isolate,catheterLemfack et al. 2016
BacteriaStaphylococcus Epidermidis RP62Aclinical isolate,catheterLemfack et al. 2016
BacteriaStaphylococcus Haemolyticus CCM 2729clinical isolate,human skinLemfack et al. 2016
BacteriaStaphylococcus Intermedius 9Sclinical isolateLemfack et al. 2016
BacteriaStaphylococcus Saccharolyticus B5709clinical isolateLemfack et al. 2016
BacteriaStaphylococcus Schleiferi DSMZ 4807clinical isolateLemfack et al. 2016
BacteriaStaphylococcus Schleiferi H34clinical isolateLemfack et al. 2016
BacteriaStaphylococcus Schleiferi V431clinical isolateLemfack et al. 2016
BacteriaStaphylococcus Sciuri ATCC 29061Southernflying squirrel skinLemfack et al. 2016
BacteriaStaphylococcus Sciuri H4286clinical isolateLemfack et al. 2016
BacteriaStaphylococcus Sciuri ORclinical isolateLemfack et al. 2016
BacteriaStaphylococcus Sciuri V405clinical isolateLemfack et al. 2016
BacteriaStaphylococcus Sciuri Yclinical isolateLemfack et al. 2016
BacteriaStaphylococcus Warneri CCM 2730clinical isolate,human skinLemfack et al. 2016
BacteriaStreptomycesJones et al. eLife 2017;6:e21738.
FungiAscocoryne Sarcoides NRRL 50072n/aMallette et al. 2012
BacteriaBacteroides FragilisReduction of heat resistant spores, prevention of spore formation of Salmonella typhimurium, Salmonella enteritidis, Escherichia coli, Pseudomonas aeroginosa, Clostridium perfringenes and Clostridium difficile.Hinton and Hume, 1995
BacteriaVeillonella Spp.Reduction of heat resistant spores, prevention of spore formation of Salmonella typhimurium, Salmonella enteritidis, Escherichia coli, Pseudomonas aeroginosa, Clostridium perfringenes and Clostridium difficile.Hinton and Hume, 1995
BacteriaActinomyces Europaeusclinical exudatesJulak et al. 2003
BacteriaActinomyces Naeslundiiclinical exudatesJulak et al. 2003
BacteriaAzospirillum Brasilense Cdpromotion of performance of Chlorella sorokiniana Shihculture collection DSMZ 1843Amavizca et al. 2017
BacteriaBacillus Pumilus ES4promotion of performance of Chlorella sorokiniana ShihAmavizca et al. 2017
BacteriaBacteroides Capillosusclinical exudatesJulak et al. 2003
BacteriaBacteroides Distasonisn/aWiggins et al., 1985
BacteriaBacteroides Fragilisclinical exudatesJulak et al. 2003
BacteriaBacteroides Ovatusn/aWiggins et al., 1985
BacteriaBacteroides Pyogenesclinical exudatesJulak et al. 2003
BacteriaBacteroides Thetaiotamicronn/aWiggins et al., 1985
BacteriaBacteroides Vulgatusn/aWiggins et al., 1985
BacteriaCapnocytophaga Ochracea ATCC 33596n/aKurita-Ochiai et al., 1995
BacteriaClostridium Bifermentansn/aWiggins et al., 1985
BacteriaClostridium Difficileclinical exudatesJulak et al. 2003
BacteriaClostridium Perfringensclinical exudatesJulak et al. 2003
BacteriaClostridium Ramosumclinical exudatesJulak et al. 2003
BacteriaClostridium Septicumclinical exudatesJulak et al. 2003
BacteriaClostridium Sp.n/aStotzky and Schenk, 1976
BacteriaClostridium Sporogenesn/aWiggins et al., 1985
BacteriaEubacterium Lentumclinical exudatesJulak et al. 2003
BacteriaFusobacterium NucleatumInhibition of proliferation and cytokine production in Lymphocyte cells.Kurita-Ochiai et al., 1995
BacteriaFusobacterium Simiaeclinical exudatesJulak et al. 2003
BacteriaLactobacillus Acidophilusclinical exudatesJulak et al. 2003
BacteriaPeptococcus Nigerclinical exudatesJulak et al. 2003
BacteriaPeptostreptococcus Anaerobicusclinical exudatesJulak et al. 2003
BacteriaPeptostreptococcus Asaccharolyticusclinical exudatesJulak et al. 2003
BacteriaPeptostreptococcus Prevotiiclinical exudatesJulak et al. 2003
BacteriaPorphyromonas GingivalisInhibition of proliferation and cytokine production in Lymphocyte cells.Kurita-Ochiai et al., 1995
BacteriaPorphyromonas Gingivalis FDC381n/aKurita-Ochiai et al., 1995
BacteriaPorphyromonas Gingivalis W83n/aKurita-Ochiai et al., 1995
BacteriaPrevotella Intermedia ATCC 25261n/aKurita-Ochiai et al., 1995
BacteriaPrevotella LoescheiiInhibition of proliferation and cytokine production in Lymphocyte cells.Kurita-Ochiai et al., 1995
BacteriaPrevotella Loescheii ATCC 15930n/aKurita-Ochiai et al., 1995
BacteriaPropionibacterium Acnesclinical exudatesJulak et al. 2003
BacteriaPropionibacterium Propionicumclinical exudatesJulak et al. 2003
BacteriaStaphylococcus Epidermidisclinical exudatesJulak et al. 2003
FungiAgaricus BisporusStimulation of spore germination of Agaricus bisporus.Stotzky and Schenk, 1976
FungiAspergillus Ustusnawater damaged buildings, BelgiumPolizzi et al., 2012
Fungi Muscodor AlbusEzra et al. 2005
FungiPenicillium Polonicumnawater damaged buildings, BelgiumPolizzi et al., 2012
Fungi Penicillium SppEzra et al. 2005
Fungi Polysporus SulfureusEzra et al. 2005
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaKlebsiella PneumoniaeVF (peptone, NaCl) and VL broth (casein hydrolysate, yeast extract, beef extract, cysteine, glucose, NaCl)HS-SPME/GC-MS
BacteriaStaphylococcus AureusVF (peptone, NaCl)HS-SPME/GC-MS
BacteriaStaphylococcus AureusGCMS DSQno
BacteriaEscherichia Coli O157:H7Trypticase Soy Broth (TSB)HS-SPME/'GC-MSno
BacteriaSerratia Spp. B2675n/an/a
BacteriaSerratia Spp. B675n/an/a
BacteriaStaphylococcus Aureus ATCC 6538Trypticase Soy Broth (TSB)HS-SPME/'GC-MSno
FungiSaccharomyces Cerevisiae Y1001n/an/a
BacteriaBurkholderia Andropogonis LMG 2129MR-VP, MS and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Anthina LMG 20980MR-VP, MS and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Caledonica LMG 19076MR-VP, MS and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Caribensis LMG 18531MR-VP, MS and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Caryophylli LMG 2155MR-VP, MS and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Fungorum LMG 16225MR-VP, MS and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Gladioli LMG 2216MS and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Glathei LMG 14190MR-VP, MS and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Glumae LMG 2196MR-VP, MS and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Graminis LMG 18924MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Lata LMG 22485MR-VP, MS and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Pyrrocinia LMG 21822MR-VP, MS and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Xenovorans LMG 21463AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaCellulomonas UdaMR-VP and MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaEscherichia ColiBHI Broth/ TS Broth/Glucose EF base brothGC-MS /Polar GC Column
BacteriaEscherichia Coli OP50MR-VP, MS and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaKlebsiella PneumoniaeBHI Broth/ TS Broth/Glucose EF base brothGC-MS /Polar GC Column
BacteriaLactobacillus Paracasei LSL 248curd-based broth mediumGC/MSYes
BacteriaPseudomonas ChlororaphisMS and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaSalinispora Tropica CNB-440seawater-based A1GC/MS
BacteriaSerratia Plymuthica IC14MR-VP and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaStaphylococcus AureusBHI Broth/ TS Broth/Glucose EF base brothGC-MS /Polar GC Column
BacteriaStaphylococcus EpidermidisCLSA, charcoal, GC-MSno
BacteriaStaphylococcus Sciuri873 liquid mediumSPME-GC/MS
BacteriaStaphylococcus Xylosusn/an/a
BacteriaClostridium Difficilebrain heart infusionGCxGC-TOF-MSyes
BacteriaStigmatella Aurantiaca DW4/3-1n/an/a
BacteriaBacillus Amyloliquefaciens IN937aTryptic soy agarSPME coupled with GC-MS
BacteriaBacillus Subtilis GB03Tryptic soy agarSPME coupled with GC-MS
BacteriaCorynebacterium Striatum RV2brain heart infusion mediumPorapak / GC/MSno
BacteriaCorynebacterium Striatum V6894brain heart infusion mediumPorapak / GC/MSno
BacteriaPaenibacillus Polymyxa E681Tryptic soy agarSPME coupled with GC-MS
BacteriaStaphylococcus Epidermidis ATCC 12228brain heart infusion mediumPorapak / GC/MSno
BacteriaStaphylococcus Epidermidis ATCC 14990brain heart infusion mediumPorapak / GC/MSno
BacteriaStaphylococcus Epidermidis DSM 3269brain heart infusion mediumPorapak / GC/MSno
BacteriaStaphylococcus Epidermidis RP62Abrain heart infusion mediumPorapak / GC/MSno
BacteriaStaphylococcus Haemolyticus CCM 2729brain heart infusion mediumPorapak / GC/MSno
BacteriaStaphylococcus Intermedius 9Sbrain heart infusion mediumPorapak / GC/MSno
BacteriaStaphylococcus Saccharolyticus B5709brain heart infusion mediumPorapak / GC/MSno
BacteriaStaphylococcus Schleiferi DSMZ 4807brain heart infusion mediumPorapak / GC/MSno
BacteriaStaphylococcus Schleiferi H34brain heart infusion mediumPorapak / GC/MSno
BacteriaStaphylococcus Schleiferi V431brain heart infusion mediumPorapak / GC/MSno
BacteriaStaphylococcus Sciuri ATCC 29061brain heart infusion mediumPorapak / GC/MSno
BacteriaStaphylococcus Sciuri H4286brain heart infusion mediumPorapak / GC/MSno
BacteriaStaphylococcus Sciuri ORbrain heart infusion mediumPorapak / GC/MSno
BacteriaStaphylococcus Sciuri V405brain heart infusion mediumPorapak / GC/MSno
BacteriaStaphylococcus Sciuri Ybrain heart infusion mediumPorapak / GC/MSno
BacteriaStaphylococcus Warneri CCM 2730brain heart infusion mediumPorapak / GC/MSno
BacteriaStreptomycesYPD agarGCxGC-TOFMSno
FungiAscocoryne Sarcoides NRRL 50072Minimal mediumPTR-MS and SPME GC-MS
BacteriaBacteroides Fragilisn/an/a
BacteriaVeillonella Spp.n/an/a
BacteriaActinomyces Europaeuspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaActinomyces Naeslundiipeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaAzospirillum Brasilense CdTSASPME-GCno
BacteriaBacillus Pumilus ES4TSASPME-GCno
BacteriaBacteroides Capillosuspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaBacteroides Distasonisn/an/a
BacteriaBacteroides Fragilispeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaBacteroides Ovatusn/an/a
BacteriaBacteroides Pyogenespeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaBacteroides Thetaiotamicronn/an/a
BacteriaBacteroides Vulgatusn/an/a
BacteriaCapnocytophaga Ochracea ATCC 33596n/an/a
BacteriaClostridium Bifermentansn/an/a
BacteriaClostridium Difficilepeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaClostridium Perfringenspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaClostridium Ramosumpeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaClostridium Septicumpeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaClostridium Sp.n/an/a
BacteriaClostridium Sporogenesn/an/a
BacteriaEubacterium Lentumpeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaFusobacterium Nucleatumn/an/a
BacteriaFusobacterium Simiaepeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaLactobacillus Acidophiluspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaPeptococcus Nigerpeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaPeptostreptococcus Anaerobicuspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaPeptostreptococcus Asaccharolyticuspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaPeptostreptococcus Prevotiipeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaPorphyromonas Gingivalisn/an/a
BacteriaPorphyromonas Gingivalis FDC381n/an/a
BacteriaPorphyromonas Gingivalis W83n/an/a
BacteriaPrevotella Intermedia ATCC 25261n/an/a
BacteriaPrevotella Loescheiin/an/a
BacteriaPrevotella Loescheii ATCC 15930n/an/a
BacteriaPropionibacterium Acnespeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaPropionibacterium Propionicumpeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaStaphylococcus Epidermidispeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
FungiAgaricus Bisporusn/an/a
FungiAspergillus Ustusmalt extract agar; potato dextrose agar; water agar; yeast extract agar; Czapek agarSPME-GC/MSNo
Fungi Muscodor Albusno
FungiPenicillium Polonicummalt extract agar; potato dextrose agar; water agar; yeast extract agar; Czapek agarSPME-GC/MSNo
Fungi Penicillium Sppno
Fungi Polysporus Sulfureusno


Hex-2-enal

Compound Details

Synonymous names
MBDOYVRWFFCFHM-UHFFFAOYSA-N
alpha.beta-Hexylenaldehyd
Hexenal
2-hexenaldehyde
n-C3H7CH=CHCHO
3-propyl-acrolein
AC1L1V8V
KSC354C0R
ACMC-209nyc
hexen-2-al
CTK0F4701
CTK0I1493
CTK2F4108
LP027183
CHEBI:19591
TRA0038742
ANW-35314
AN-21451
2-Hexen-1-al
Epitope ID:143637
hexen-2-en-1-al
AKOS025243569
1335-39-3
2-Hexenal, (2Z)-
Microorganism:

Yes

IUPAC namehex-2-enal
SMILESCCCC=CC=O
InchiInChI=1S/C6H10O/c1-2-3-4-5-6-7/h4-6H,2-3H2,1H3
FormulaC6H10O
PubChem ID10460
Molweight98.145
LogP1.65
Atoms17
Bonds16
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationAldehydes alkenes

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaClostridium Difficileoutbreak 2006 UKRees et al 2016
FungiCeratocystis Sp.n/aStotzky and Schenk, 1976
FungiThielaviopsis Basicolan/aStotzky and Schenk, 1976
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaClostridium Difficilebrain heart infusionGCxGC-TOF-MSyes
FungiCeratocystis Sp.n/an/a
FungiThielaviopsis Basicolan/an/a


4-methylpentanoic Acid

Mass-Spectra

Compound Details

Synonymous names
Isohexanoate
Isobutylacetic acid
Isocaproate
Isohexoate
FGKJLKRYENPLQH-UHFFFAOYSA-N
Isohexanoic acid
Isocaproic acid
4-Methylvalericacid
Isohexoic acid
4-Methylvalerate
4-METHYLPENTANOIC ACID
AC1L1ZWX
4MV
4-methyl-pentanoate
4-Methylvaleric acid
4-methyl-Valerate
Isohexanoic acid, mixed isomers
4,4-Dimethylbutanoate
4-methyl-pentanoic acid
ACMC-1B3NG
4,4-Dimethylbutanoic acid
4-METHYL VALERIC ACID
KSC353A5H
4-methyl-Valeric acid
4,4-dimethylbutyric acid
SCHEMBL25603
9893AB
4-methyl-n-valerate
3-Methylbutane-1-carboxylic acid
Isohexanoic acid (mixed isomers)
NSC4126
CTK2F3053
M0750
4G4U8JA28T
M0457
HMDB00689
DB03993
4-Methyl-n-valeric acid
Pentanoicacid, 4-methyl-
HMS1732H05
UNII-4G4U8JA28T
ZINC391113
bmse000625
C21399
DTXSID8060951
WLN: QV2Y1&1
NSC 4126
NSC-4126
OR000395
OR111223
OR111224
SBB065829
CHEMBL1230308
STL168053
CHEBI:74903
Y-9848
Pentanoic acid, 4-methyl-
SC-57917
TRA0000401
TL8004601
LS-84480
4-Methylvaleric acid, 99%
ANW-41617
AN-20469
AK-94868
LMFA01020076
Valeric acid, 4-methyl-
MFCD00002803
TR-022107
AI3-04161
KB-193353
DB-003511
RTR-022107
ST45029000
J-515800
AKOS000121502
Z56347204
I04-0481
FEMA No. 3463
BRN 1741912
FT-0619146
646-07-1
1331-16-4
1866-94-0
MCULE-7691755837
EINECS 211-464-0
38784-67-7
4-Methylpentanoic acid, >=98%, FCC, FG
MolPort-001-788-350
Valeric acid, 4-methyl- (8CI)
11226-EP2316827A1
11226-EP2298766A1
4-02-00-00944 (Beilstein Handbook Reference)
InChI=1/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8
Microorganism:

Yes

IUPAC name4-methylpentanoic acid
SMILESCC(C)CCC(=O)O
InchiInChI=1S/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
FormulaC6H12O2
PubChem ID12587
Molweight116.16
LogP1.65
Atoms20
Bonds19
H-bond Acceptor2
H-bond Donor1
Chemical ClassificationAcids carboxylic acids

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaClostridium Bifermentansn/aWiggins et al., 1985
BacteriaClostridium Difficileclinical exudatesJulak et al. 2003
BacteriaClostridium Perfringensclinical exudatesJulak et al. 2003
BacteriaClostridium Ramosumclinical exudatesJulak et al. 2003
BacteriaClostridium Septicumclinical exudatesJulak et al. 2003
BacteriaClostridium Sp.n/aStotzky and Schenk, 1976
BacteriaClostridium Sporogenesn/aWiggins et al., 1985
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaClostridium Bifermentansn/an/a
BacteriaClostridium Difficilepeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaClostridium Perfringenspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaClostridium Ramosumpeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaClostridium Septicumpeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
BacteriaClostridium Sp.n/an/a
BacteriaClostridium Sporogenesn/an/a


Nonan-2-one

Mass-Spectra

Compound Details

Synonymous names
VKCYHJWLYTUGCC-UHFFFAOYSA-N
Nonanone
beta-Nonanone
Methyl heptyl ketone
Heptyl methyl ketone
AC1Q2VVN
2-NONANONE
NONANONE-2
Ketone, heptyl methyl
n-HEPTYL METHYL KETONE
METHYL N-HEPTYL KETONE
ZE5K73YN2Z
2-Nonanone, analytical standard
KSC220E7J
AC1L217X
.beta.-Nonanone
Nonan-2-one
ACMC-209pnb
UNII-ZE5K73YN2Z
N0293
CTK1C0274
SCHEMBL103970
n-C7H15COCH3
NE10665
NSC14760
RL05133
SCHEMBL626185
WLN: 7V1
SBB061540
DTXSID2022125
CHEMBL2228473
SCHEMBL4089642
STL146543
BBL011435
2-Nonanone (natural)
LS-2987
AK325631
LP084665
ZINC1653216
A840259
CHEBI:77927
DSSTox_CID_2125
KB-25771
AN-20502
ANW-37509
TRA0044632
NSC-14760
NSC 14760
DSSTox_GSID_22125
2-Nonanone, >=99%
LMFA12000052
MFCD00009553
BB_SC-6918
RTR-025712
ST51047545
TR-025712
AKOS005720803
I14-4192
FEMA No. 2785
FT-0658401
BRN 1743645
EN300-19772
Tox21_303845
821-55-6
NCGC00357115-01
MCULE-9635928766
EINECS 212-480-0
CAS-821-55-6
30642-09-2
2-Nonanone, >=99%, FCC, FG
MolPort-001-787-669
2-Nonanone, natural, >=97%, FCC, FG
InChI=1/C9H18O/c1-3-4-5-6-7-8-9(2)10/h3-8H2,1-2H
Microorganism:

Yes

IUPAC namenonan-2-one
SMILESCCCCCCCC(=O)C
InchiInChI=1S/C9H18O/c1-3-4-5-6-7-8-9(2)10/h3-8H2,1-2H3
FormulaC9H18O
PubChem ID13187
Molweight142.242
LogP3.03
Atoms28
Bonds27
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationKetones

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaAcinetobacter Johnsonii ATCC 9036American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology LaboratoryElgaali et al. 2002
BacteriaAlcaligenes Faecalis YMF3·00172nanaSu et al., 2016
BacteriaBacillus SimplexReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.Gu et al., 2007
BacteriaBacillus SubtilisReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.Gu et al., 2007
BacteriaBacillus WeihenstephanensisReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.Gu et al., 2007
BacteriaBurkholderia Ambifaria LMG 17828n/aBurkholderia ambifaria LMG 17828 from root, LMG 19182 from rhizosphere and LMG 19467 from clinical.Groenhagen et al., 2013
BacteriaBurkholderia Ambifaria LMG 19182n/aBurkholderia ambifaria LMG 17828 from root, LMG 19182 from rhizosphere and LMG 19467 from clinical.Groenhagen et al., 2013
BacteriaBurkholderia Ambifaria LMG 19467n/aBurkholderia ambifaria LMG 17828 from root, LMG 19182 from rhizosphere and LMG 19467 from clinical.Groenhagen et al., 2013
BacteriaBurkholderia Andropogonis LMG 2129n/aBlom et al., 2011
BacteriaBurkholderia Anthina LMG 20980n/aBlom et al., 2011
BacteriaBurkholderia Caribensis LMG 18531n/aBlom et al., 2011
BacteriaBurkholderia Caryophylli LMG 2155n/aBlom et al., 2011
BacteriaBurkholderia Cepacia LMG 1222n/aBlom et al., 2011
BacteriaBurkholderia Cepacia LMG 1222 358RhizosphereBlom et al., 2011
BacteriaBurkholderia Fungorum LMG 16225n/aBlom et al., 2011
BacteriaBurkholderia Gladioli LMG 2216n/aBlom et al., 2011
BacteriaBurkholderia Glathei LMG 14190n/aBlom et al., 2011
BacteriaBurkholderia Glumae LMG 2196n/aBlom et al., 2011
BacteriaBurkholderia Graminis LMG 18924n/aBlom et al., 2011
BacteriaBurkholderia Hospita LMG 20598n/aBlom et al., 2011
BacteriaBurkholderia Lata LMG 6993n/aBlom et al., 2011
BacteriaBurkholderia Phenoliruptrix LMG 22037n/aBlom et al., 2011
BacteriaBurkholderia Phytofirmans LMG 22487n/aBlom et al., 2011
BacteriaBurkholderia Pyrrocinia LMG 21822n/aBlom et al., 2011
BacteriaBurkholderia Terricola LMG 20594n/aBlom et al., 2011
BacteriaCarnobacterium Divergens 9Pn/aErcolini et al., 2009
BacteriaCarnobacterium Maltaromaticumn/aErcolini et al., 2009
BacteriaChromobacterium Violaceum CV0n/aBlom et al., 2011
BacteriaCitrobacter Freundii ATCC 33128American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology LaboratoryElgaali et al. 2002
BacteriaClostridium Difficileoutbreak 2006 UKRees et al 2016
BacteriaCorynebacterium Accolens V12028clinical isolateLemfack et al. 2016
BacteriaCorynebacterium Jeikeum V12131clinical isolateLemfack et al. 2016
BacteriaCorynebacterium Jeikeum V12209clinical isolateLemfack et al. 2016
BacteriaCorynebacterium Minutissimum ATCC 23348clinical isolate,trunk of adult femaleLemfack et al. 2016
BacteriaCorynebacterium Striatum RV2clinical isolateLemfack et al. 2016
BacteriaCorynebacterium Striatum V6894clinical isolateLemfack et al. 2016
BacteriaEnterobacter Aerogenes ATCC 13048American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology LaboratoryElgaali et al. 2002
BacteriaEnterobacter Aerogenes KY2American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology LaboratoryElgaali et al. 2002
BacteriaEnterobacter Cloacae ATCC 13047American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology LaboratoryElgaali et al. 2002
BacteriaEscherichia Colin/aSiripatrawan et al., 2008
BacteriaEscherichia Coli ATCC 25922American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology LaboratoryElgaali et al. 2002
BacteriaEscherichia Coli ATCC15547American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology LaboratoryElgaali et al. 2002
BacteriaEscherichia Coli O157:H7China Center of Industrial culture Collection, China General Microbiological Culture Collection CenterChen et Al. 2016
BacteriaEscherichia Coli OP50n/aBlom et al., 2011
BacteriaKlebsiella Pneumoniaen/aElgaali et al., 2002
BacteriaLactobacillus Lactis ATCC 11955American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology LaboratoryElgaali et al. 2002
BacteriaLactobacillus Rhamnosus LSL 212nanaPogačić et al., 2016
BacteriaMicrobacterium OxydansReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.Gu et al., 2007
BacteriaPaenibacillus Polymyxa Sb3-1collection TU GrazRybakova et al. 2017
BacteriaPandoraea Norimbergensis LMG 18379n/aBlom et al., 2011
BacteriaProteus Vulgaris Sp.nanaSu et al., 2016
BacteriaPseudochrobactrum Asaccharolyticum YMF3·00201nanaSu et al., 2016
BacteriaPseudomonas Aeruginosa PA01nanaBriard et al., 2016
BacteriaPseudomonas Brassicacearum USB2101reduces mycelium growth and sclerotia germination of Sclerotinia sclerotiorum USB-F593; lyses red blood cellsrhizosphere of bean plants, southern ItalyGiorgio et al., 2015
BacteriaPseudomonas Brassicacearum USB2102reduces mycelium growth and sclerotia germination of Sclerotinia sclerotiorum USB-F593; lyses red blood cellsrhizosphere of bean plants, southern ItalyGiorgio et al., 2015
BacteriaPseudomonas Brassicacearum USB2104reduces mycelium growth and sclerotia germination of Sclerotinia sclerotiorum USB-F593; lyses red blood cellsrhizosphere of bean plants, southern ItalyGiorgio et al., 2015
BacteriaPseudomonas Chlororaphisn/aBlom et al., 2011
BacteriaPseudomonas Chlororaphis 450inhibits growth of Agrobacterium tumefaciens C58, Synechococcus sp. PCC 7942 and Rhizoctonia solani, kills Caenorhabditis elegansRhizosphere of maize, Kiev region, UkrainePopova et al., 2014
BacteriaPseudomonas Fluorescens ATCC 13525American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology LaboratoryElgaali et al. 2002
BacteriaPseudomonas Fluorescens WCS 417rn/aBlom et al., 2011
BacteriaPseudomonas Jessenii S34naphyllosphere of field-grown potato plantsHunziker et al., 2015
BacteriaPseudomonas Putida ISOfn/aBlom et al., 2011
BacteriaPseudomonas Putida USB2105reduces mycelium growth and sclerotia germination of Sclerotinia sclerotiorum USB-F593; lyses red blood cellsrhizosphere of bean plants, southern ItalyGiorgio et al., 2015
BacteriaPseudomonas Syringae S22naphyllosphere of field-grown potato plantsHunziker et al., 2015
BacteriaSchewanella Putrefaciens ATCC 8071American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology LaboratoryElgaali et al. 2002
BacteriaSerratia Entomophilia A1MO2n/aBlom et al., 2011
BacteriaSerratia Liquefaciens SM 1302nasoil, water, plants; digestive tracts of rodents, insects, fish, humansSchoeller et al., 1997
BacteriaSerratia MarcescensReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.Gu et al., 2007
BacteriaSerratia Marcescens MG1n/aBlom et al., 2011
BacteriaSerratia Plymuthica HRO-C48n/aBlom et al., 2011
BacteriaSerratia Plymuthica IC14n/aBlom et al., 2011
BacteriaSerratia Proteamaculans B5an/aBlom et al., 2011
BacteriaSerratia Spp. B2675n/aBruce et al., 2004
BacteriaSerratia Spp. B675n/aBruce et al., 2004
BacteriaShigella Flexneri CGCMCC 1.1868China Center of Industrial culture Collection, China General Microbiological Culture Collection CenterChen et Al. 2016
BacteriaShigella Sonnei ATCCV 25931American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology LaboratoryElgaali et al. 2002
BacteriaStenotrophomonas MaltophiliaReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.Gu et al., 2007
BacteriaStenotrophomonas Rhizophilla Ep10-p69n/aBlom et al., 2011
BacteriaStreptococcus Thermophilus ATCC 14485American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology LaboratoryElgaali et al. 2002
BacteriaStreptomyces LateritiusReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.Gu et al., 2007
FungiAspergillus Flavus NRRL 18543n/aBeck et al., 2012
FungiAspergillus Flavus NRRL 25347n/aBeck et al., 2012
FungiAspergillus Niger NRRL 326n/aBeck et al., 2012
FungiAspergillus Parasiticus NRRL 5862n/aBeck et al., 2012
FungiPenicillium Glabrum NRRL 766n/aBeck et al., 2012
FungiPleurotus CystidiosusnanaUsami et al., 2014
FungiRhizopus Stolonifer NRRL 54667n/aBeck et al., 2012
FungiTrichoderma Atroviridenawater damaged buildings, BelgiumPolizzi et al., 2012
FungiTrichoderma Atroviride ATCC 74058n/aStoppacher et al., 2010
FungiTrichoderma ReeseiCrutcher et al., 2013
FungiTrichoderma VirensCrutcher et al., 2013
FungiTuber IndicumT. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China). Splivallo et al., 2007b
FungiVerticillium Longisporumcollection TU GrazRybakova et al. 2017
FungiXylaria Sp.naHaematoxylon brasiletto, Morelos, MexicoSánchez-Ortiz et al., 2016
BacteriaAchromobacter Xylosoxidans AF411019Nematicidal activitycow dungXU et al., 2015
BacteriaProteus Hauseri JN092591Nematicidal activitycow dungXU et al., 2015
BacteriaPseudochrobactrum Saccharolyticum AM180484Nematicidal activitycow dungXU et al., 2015
BacteriaSerratia Sp.Might be involved in inhibition of fungal growth.Schulz and Dickschat, 2007
BacteriaWautersiella Falsenii AM238687Nematicidal activitycow dungXU et al., 2015
BacteriaXanthomonas Campestris Pv. Vesicatoria 85-10n/aWeise et al., 2012
FungiCladosporium CladosporiodesHedlund et al 1995
FungiCladosporium HerbarumHedlund et al 1995
FungiPenicillium SpinulosumHedlund et al 1995
FungiTrichoderma Aureoviride IMI 91968n/aA.Bruce et al., 2000
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaAcinetobacter Johnsonii ATCC 9036TS brothGC-MS SPMEyes
BacteriaAlcaligenes Faecalis YMF3·00172LB mediumSPME-GC/MSNo
BacteriaBacillus Simplexn/an/a
BacteriaBacillus Subtilisn/an/a
BacteriaBacillus Weihenstephanensisn/an/a
BacteriaBurkholderia Ambifaria LMG 17828Luria-Bertani medium, Malt Extractn/a
BacteriaBurkholderia Ambifaria LMG 19182Luria-Bertani medium, Malt Extractn/a
BacteriaBurkholderia Ambifaria LMG 19467Luria-Bertani medium, Malt Extractn/a
BacteriaBurkholderia Andropogonis LMG 2129LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Anthina LMG 20980LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Caribensis LMG 18531LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Caryophylli LMG 2155MR-VP and MSHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Cepacia LMG 1222MR-VP and MSHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Cepacia LMG 1222 358MR-VP and MSHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)Yes
BacteriaBurkholderia Fungorum LMG 16225LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Gladioli LMG 2216 LB, MR-VP, MS and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Glathei LMG 14190LB Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Glumae LMG 2196 LB, MR-VP, MS and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Graminis LMG 18924LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Hospita LMG 20598MSHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Lata LMG 6993LBHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Phenoliruptrix LMG 22037LBHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Phytofirmans LMG 22487LBHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Pyrrocinia LMG 21822 LB, MR-VP and MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Terricola LMG 20594 LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaCarnobacterium Divergens 9Pn/an/a
BacteriaCarnobacterium Maltaromaticumn/an/a
BacteriaChromobacterium Violaceum CV0 LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaCitrobacter Freundii ATCC 33128TS brothGC-MS SPMEyes
BacteriaClostridium Difficilebrain heart infusionGCxGC-TOF-MSyes
BacteriaCorynebacterium Accolens V12028brain heart infusion mediumPorapak / GC/MSno
BacteriaCorynebacterium Jeikeum V12131brain heart infusion mediumPorapak / GC/MSno
BacteriaCorynebacterium Jeikeum V12209brain heart infusion mediumPorapak / GC/MSno
BacteriaCorynebacterium Minutissimum ATCC 23348brain heart infusion mediumPorapak / GC/MSno
BacteriaCorynebacterium Striatum RV2brain heart infusion mediumPorapak / GC/MSno
BacteriaCorynebacterium Striatum V6894brain heart infusion mediumPorapak / GC/MSno
BacteriaEnterobacter Aerogenes ATCC 13048TS brothGC-MS SPMEyes
BacteriaEnterobacter Aerogenes KY2TS brothGC-MS SPMEyes
BacteriaEnterobacter Cloacae ATCC 13047TS brothGC-MS SPMEyes
BacteriaEscherichia ColiSuper broth made up of tryptone, yeast, NaClHS-SPME/GC-MS
BacteriaEscherichia Coli ATCC 25922TS brothGC-MS SPMEyes
BacteriaEscherichia Coli ATCC15547TS brothGC-MS Super Qno
BacteriaEscherichia Coli O157:H7Trypticase Soy Broth (TSB)HS-SPME/'GC-MSno
BacteriaEscherichia Coli OP50MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaKlebsiella PneumoniaeTS brothHS-SPME/GC-MS
BacteriaLactobacillus Lactis ATCC 11955TS brothGC-MS SPMEyes
BacteriaLactobacillus Rhamnosus LSL 212curd-based broth mediumGC/MSYes
BacteriaMicrobacterium Oxydansn/an/a
BacteriaPaenibacillus Polymyxa Sb3-1GC-MS / SPMEno
BacteriaPandoraea Norimbergensis LMG 18379LBHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaProteus Vulgaris Sp.LB mediumSPME-GC/MSNo
BacteriaPseudochrobactrum Asaccharolyticum YMF3·00201LB mediumSPME-GC/MSNo
BacteriaPseudomonas Aeruginosa PA01minimal medium/ Brian mediumSPME-GC/MSNo
BacteriaPseudomonas Brassicacearum USB2101King's B AgarSPME-GC/MSNo
BacteriaPseudomonas Brassicacearum USB2102King's B AgarSPME-GC/MSNo
BacteriaPseudomonas Brassicacearum USB2104King's B AgarSPME-GC/MSNo
BacteriaPseudomonas Chlororaphis LB, MR-VP and MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaPseudomonas Chlororaphis 450LB mediumSPME-GC/MSNo
BacteriaPseudomonas Fluorescens ATCC 13525TS brothGC-MS SPMEyes
BacteriaPseudomonas Fluorescens WCS 417r LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaPseudomonas Jessenii S34LB mediumGC/MSYes
BacteriaPseudomonas Putida ISOf LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaPseudomonas Putida USB2105King's B AgarSPME-GC/MSNo
BacteriaPseudomonas Syringae S22LB mediumGC/MSYes
BacteriaSchewanella Putrefaciens ATCC 8071TS brothGC-MS SPMEyes
BacteriaSerratia Entomophilia A1MO2LB, MR-VP and MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaSerratia Liquefaciens SM 1302AB medium + 1% citrateGC-FID,GC/MS
BacteriaSerratia Marcescensn/an/a
BacteriaSerratia Marcescens MG1LB, MR-VP, MS and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaSerratia Plymuthica HRO-C48LB and MR-VP Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaSerratia Plymuthica IC14LB, MR-VP and MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaSerratia Proteamaculans B5aLB and MR-VP Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaSerratia Spp. B2675n/an/a
BacteriaSerratia Spp. B675n/an/a
BacteriaShigella Flexneri CGCMCC 1.1868Trypticase Soy Broth (TSB)HS-SPME/'GC-MSno
BacteriaShigella Sonnei ATCCV 25931TS brothGC-MS SPMEyes
BacteriaStenotrophomonas Maltophilian/an/a
BacteriaStenotrophomonas Rhizophilla Ep10-p69LBHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaStreptococcus Thermophilus ATCC 14485TS brothGC-MS SPMEyes
BacteriaStreptomyces Lateritiusn/an/a
FungiAspergillus Flavus NRRL 18543potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiAspergillus Flavus NRRL 25347potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiAspergillus Niger NRRL 326potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiAspergillus Parasiticus NRRL 5862potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiPenicillium Glabrum NRRL 766potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiPleurotus CystidiosusnaGC/MS, GC-O, AEDANo
FungiRhizopus Stolonifer NRRL 54667potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiTrichoderma Atroviridemalt extract agar; potato dextrose agar; water agar; yeast extract agar; Czapek agarSPME-GC/MSNo
FungiTrichoderma Atroviride ATCC 74058Potato dextrose agarHS-SPME/GC-MS
FungiTrichoderma ReeseiPotato dextrose agarHS-SPME/GC-MS no
FungiTrichoderma VirensPotato dextrose agarHS-SPME/GC-MS no
FungiTuber IndicumYes
FungiVerticillium Longisporumpotato dextrose agar (PDA), Czapek Dox liquid cultureGC-MS / SPMEno
FungiXylaria Sp.PDA mediumSPME-GC/MSYes
BacteriaAchromobacter Xylosoxidans AF411019LB liquidSPME-GC/MS
BacteriaProteus Hauseri JN092591LB liquidSPME-GC/MS
BacteriaPseudochrobactrum Saccharolyticum AM180484LB liquidSPME-GC/MS
BacteriaSerratia Sp.n/an/a
BacteriaWautersiella Falsenii AM238687LB liquidSPME-GC/MS
BacteriaXanthomonas Campestris Pv. Vesicatoria 85-10NBIIClosed airflow-system/GC-MS and PTR-MS
FungiCladosporium CladosporiodesGC-MSno
FungiCladosporium HerbarumGC-MSno
FungiPenicillium SpinulosumGC-MSno
FungiTrichoderma Aureoviride IMI 91968low nutrient media (containing phenylalanin)T. aureoviride was cultured on low nutrient media (LNM) containing phenylalanine. LNM had a carbon:nitrogen ratio similar to that typically found in wood. The cultures were covered and incubated for 7 days at 25°C.


Methyl 4-methylpentanoate

Mass-Spectra

Compound Details

Synonymous names
Methyl isobutylacetate
Methyl isohexanoate
Methyl isocaproate
KBCOVKHULBZKNY-UHFFFAOYSA-N
METHYL 4-METHYLPENTANOATE
Methyl 4-methylvalerate
4-methylpentanoic acid methyl ester
J4R2BY5GJT
methyl 4-methyl valerate
4-Methylvaleric acid methyl ester
UNII-J4R2BY5GJT
CTK6J2124
4-Methylvaleric acid, methyl ester
SCHEMBL125808
AC1L2955
DTXSID0062393
OR246427
OR010989
Methyl 4-methylvalerate, >=97%
ZINC2038642
CJ-32150
KB-78710
LMFA07010953
PENTANOIC ACID,4-METHYL-, METHYL ESTER
AKOS008903317
FEMA No. 2721
Pentanoic acid, 4-methyl-, methyl ester
Valeric acid, 4-methyl-, methyl ester
2412-80-8
EINECS 219-320-9
Microorganism:

Yes

IUPAC namemethyl 4-methylpentanoate
SMILESCC(C)CCC(=O)OC
InchiInChI=1S/C7H14O2/c1-6(2)4-5-7(8)9-3/h6H,4-5H2,1-3H3
FormulaC7H14O2
PubChem ID17008
Molweight130.187
LogP1.8
Atoms23
Bonds22
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationEsters

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaActinomycetes Spp.n/aSchulz and Dickschat, 2007
BacteriaSalinispora Tropica CNB-440namarine sedimentGroenhagen et al., 2016
BacteriaClostridium Difficileoutbreak 2006 UKRees et al 2016
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaActinomycetes Spp.n/an/a
BacteriaSalinispora Tropica CNB-440seawater-based A1GC/MS
BacteriaClostridium Difficilebrain heart infusionGCxGC-TOF-MSyes