Results for:
Species: Staphylococcus sp.

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


3-hydroxybutan-2-one

Mass-Spectra

Compound Details

Synonymous names
acetylmethylcarbinol
Dimethylketol
Acethoin
acetoine
ROWKJAVDOGWPAT-UHFFFAOYSA-N
acetoin
NATURAL ACETOIN
Acetyl methyl carbinol
acetylmethyl-
beta-oxobutane
Methanol, acetylmethyl
3-Hydroxybutanone
b-oxobutane
Acetoin, analytical standard
DL-Acetoin
gamma-Hydroxy-beta-oxobutane
1-Hydroxyethyl methyl ketone
Methanol, acetylmethyl-
1-Hydroxethyl methyl ketone
2-Acetoin
Acetyl Methyl Carbinol, Natural
AC1L18NL
AC1Q1JA8
Acetoin (natural)
KSC490C7N
2,3-Butanolone
3-Hydroxy-2-butanone; Acetylmethylcarbinol
NSC7609
UN2621
2-hydroxy-3-oxobutane
3-hydroxy-2-oxobutane
3-hydroxyl-2-butanone
Acetoin, May exist as crystalline dimer
CTK3J0176
HMDB03243
HSDB 974
2-Hydroxy-3-butanone
3-hydroxy-2-butanone
3-hydroxy-2-butanone, hydroxybutanone
3-hydroxybutan-2-one
LS-164
NSC89727
RP18489
C00466
CCRIS 2918
LTBB004792
2-Butanol-3-one
3-Oxo-2-butanol
AK128843
CHEMBL3561873
DTXSID0024399
NSC 7609
NSC-7609
OR035239
OR108639
OR315616
UN 2621
Acetoin, >=96%, natural
CHEBI:15688
DSSTox_CID_4399
2-butanone, 3-hydroxy
3-hydroxy-butan-2-one
AB1002764
AN-45468
ANW-31250
DSSTox_GSID_24399
KB-32104
NSC-89727
SC-18553
DSSTox_RID_77389
LMFA12000020
MFCD00004521
MFCD00038696
AI3-03314
Butan-2-ol-3-one
DB-003392
RTR-018308
ST24042214
TR-018308
.gamma.-Hydroxy-.beta.-oxobutane
AKOS000121293
AKOS017278202
I09-0138
Q-200581
2-Butanone, 3-hydroxy-
BRN 0385636
FEMA No. 2008
FT-0621797
FT-0695713
Acetoin, natural, >=95%, FG
Tox21_302518
513-86-0
F0001-1338
PROPOXY, 1-METHYL-2-OXO-
(+/-)-Acetoin
Acetoin, >=96%, FCC, FG
Butan-2-one, 3-hydroxy-
MCULE-5374414264
NCGC00256914-01
CAS-513-86-0
EINECS 208-174-1
51555-24-9
52217-02-4
Acetyl methyl carbinol [UN2621] [Flammable liquid]
MolPort-001-785-644
Acetyl methyl carbinol [UN2621] [Flammable liquid]
(+/-)-3-Hydroxybutan-2-one
2-Butanone, 3-hydroxy- (8CI,9CI)
2-Butanone, 3-hydroxy-, (R)-
2-01-00-00870 (Beilstein Handbook Reference)
2-Butanone, 3-hydroxy-, (.+/-.)-
Microorganism:

Yes

IUPAC name3-hydroxybutan-2-one
SMILESCC(C(=O)C)O
InchiInChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3
FormulaC4H8O2
PubChem ID179
Molweight88.106
LogP-0.14
Atoms14
Bonds13
H-bond Acceptor2
H-bond Donor1
Chemical ClassificationKetones Alcohols Alcohol Ketone

mVOC Specific Details

Volatilization
The Henry's Law constant for acetoin is estimated as 1.0X0-5 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that acetoin 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 2 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 28 days(SRC). Acetoin's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Acetoin is expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 2.7 mm Hg(SRC), determined from a fragment constant method(3).
Literature: (1) Meylan WM, Howard PH; Environ Toxicol Chem 10: 1283-93 (1991) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Lyman WJ; p. 31 in Environmental Exposure From Chemicals Vol I, Neely WB, Blau GE, eds, Boca Raton, FL: CRC Press (1985)
Soil Adsorption
The Koc of acetoin is estimated as 2(SRC), using a water solubility of 1.0X10+6 mg/L(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that aetoin is expected to have very high mobility in soil.
Literature: (1) Yalkowsky SH, Dannenfelser RM; The AQUASOL DATABASE of Aqueous Solubility. Ver 5. Tucson, AZ: Univ AZ, College of Pharmacy (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
2.7X10+0 at 25 deg C /Estimated/US EPA; Estimation Program Interface (EPI) Suite. Ver.3.11. June 10, 2003. Available from, as of Mar 15, 2005: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaCollimonas Fungivorans Ter331n/aGarbeva et al., 2013
BacteriaCollimonas Pratensis Ter91n/aGarbeva et al., 2013
BacteriaBacillus Amyloliquefaciens IN937atriggers induced systemic resistance (ISR) in ArabidopsisnaRyu et al., 2004
BacteriaBacillus Subtilis 168triggers induced systemic resistance (ISR) in ArabidopsisnaRyu et al., 2004
BacteriaBacillus Subtilis GB03triggers induced systemic resistance (ISR) in ArabidopsisnaRyu et al., 2004
BacteriaEscherichia Coli O157:H8China Center of Industrial culture Collection, China General Microbiological Culture Collection CenterChen et Al. 2017
BacteriaLactobacillus Rhamnosus LSL 216nanaPogačić et al., 2016
BacteriaListeria Monocytogenes ATCC 19111China Center of Industrial culture Collection, China General Microbiological Culture Collection CenterChen et Al. 2016
BacteriaPaenibacillus Polymyxa Sb3-1collection TU GrazRybakova et al. 2017
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
BacteriaStaphylococcus Aureusn/aPreti et. al., 2009
BacteriaStaphylococcus Aureus ATCC 6538China Center of Industrial culture Collection, China General Microbiological Culture Collection CenterChen et Al. 2016
BacteriaStaphylococcus EpidermidisDSMZVerhulst et al. 2010
BacteriaStaphylococcus Sciurinafrom the gut flora of pea aphid Acyrthosiphon pisum honeydewLeroy et al., 2011
FungiLaccaria Bicolorn/aMueller et al., 2013
FungiPaxillus Involutus MAJn/aMueller et al., 2013
FungiPaxillus Involutus NAUn/aMueller et al., 2013
FungiPleurotus Eryngii Var. TuoliensisnanaUsami et al., 2014
FungiStropharia Rugosoannulatan/aMueller et al., 2013
FungiTrichoderma Viriden/aMueller et al., 2013
FungiTuber BorchiinanaSplivallo and Ebeler 2015
FungiTuber IndicumT. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China). Splivallo et al., 2007b
FungiTuber Melanosporumn/aAgricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).Diaz et al., 2003
BacteriaBacillus Cereus B-569n/aBlom et al., 2011
BacteriaBurkholderia Graminis LMG 18924n/aBlom et al., 2011
BacteriaBurkholderia Tropica LMG 22274n/aBlom et al., 2011
BacteriaChromobacterium Violaceum CV0n/aBlom et al., 2011
BacteriaEnterobacter AgglomeransRobacker and Lauzon 2002
BacteriaLimnobacter Thiooxidans LMG 19593n/aBlom et al., 2011
BacteriaPandoraea Norimbergensis LMG 18379n/aBlom et al., 2011
BacteriaPseudomonas Chlororaphisn/aBlom et al., 2011
BacteriaSerratia Entomophilia A1MO2n/aBlom et al., 2011
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
BacteriaStenotrophomonas Rhizophilla Ep10-p69n/aBlom et al., 2011
FungiCandida Shehataecacti, fruits, insects, natural habitatsNout and Bartelt 1998
BacteriaAzospirillum Brasilense Cdpromotion of performance of Chlorella sorokiniana Shihculture collection DSMZ 1843Amavizca et al. 2017
BacteriaBacillus Amyloliquefaciens IN937aInduce growth promotion (leaf surface area), systemic resistance (ISR) and regulate auxin homeostasis in Arabidopsis thaliana.Ryu et al., 2003
BacteriaBacillus Amyloliquefaciens UCMB5113nanaAsari et al., 2016
BacteriaBacillus Pumilus ES4promotion of performance of Chlorella sorokiniana ShihAmavizca et al. 2017
BacteriaBacillus Spp.It is an attractant to Anastrepha ludens (Diptera).Schulz and Dickschat, 2007
BacteriaBacillus Subtilis GB03Induce growth promotion (leaf surface area), systemic resistance (ISR) and regulate auxin homeostasis in Arabidopsis thaliana.Ryu et al., 2003
BacteriaClostridium Sp.n/aStotzky and Schenk, 1976
BacteriaCoagulase-negative Staphylococcin/aHettinga et al., 2008
BacteriaEnterobacter Spp.It is an attractant to Anastrepha ludens (Diptera).Schulz and Dickschat, 2007
BacteriaEscherichia Coli DH5apromotion of performance of Chlorella sorokiniana ShihAmavizca et al. 2017
BacteriaKlebsiella Sp.It is an attractant to Anastrepha ludens (Diptera).Schulz and Dickschat, 2007
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 DSM 20255n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos DSM 20257n/aTracey and Britz, 1989
BacteriaLeuconostoc Paramesenteroides DSM 20288n/aTracey and Britz, 1989
BacteriaPaenibacillus Polymyxa E681n/aLee et al., 2012
BacteriaPediococcus Damnosus DSM 20331n/aTracey and Britz, 1989
BacteriaSerratia Sp.It is an attractant to Anastrepha ludens (Diptera).Schulz and Dickschat, 2007
BacteriaStaphylococcus Aureusn/aHettinga et al., 2008
BacteriaStaphylococcus Epidermidis DSM 3269clinical isolate,catheterLemfack et al. 2016
BacteriaStaphylococcus Haemolyticus CCM 2729clinical isolate,human skinLemfack 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 Sp.It is an attractant to Anastrepha ludens (Diptera).Schulz and Dickschat, 2007
BacteriaStaphylococcus Warneri CCM 2730clinical isolate,human skinLemfack et al. 2016
BacteriaStreptococcus Dysgalactiaemilk of cowsHettinga et al 2010
BacteriaStreptococcus Uberisn/aHettinga et al., 2008
BacteriaStreptomyces Spp.It is an attractant to Anastrepha ludens (Diptera).Schulz and Dickschat, 2007
Fungi Dickschat et al. 2011
FungiBoletus Variegatusn/aStotzky and Schenk, 1976
FungiSaccharomyces Cerevisiaegrape vineBecher et al. 2012
FungiTrichoderma Viriden/aHung et al., 2013
FungiVerticillium Longisporumcollection TU GrazRybakova et al. 2017
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaCollimonas Fungivorans Ter331sand supplemented with artificial root exudatesHeadspace trapping/GC-MS
BacteriaCollimonas Pratensis Ter91sand supplemented with artificial root exudatesHeadspace trapping/GC-MS
BacteriaBacillus Amyloliquefaciens IN937aMurashige and Skoog mediumcapillary GC;GC/MSYes
BacteriaBacillus Subtilis 168Murashige and Skoog mediumcapillary GC;GC/MSYes
BacteriaBacillus Subtilis GB03Murashige and Skoog mediumcapillary GC;GC/MSYes
BacteriaEscherichia Coli O157:H8Trypticase Soy Broth (TSB)HS-SPME/'GC-MSno
BacteriaLactobacillus Rhamnosus LSL 216curd-based broth mediumGC/MSYes
BacteriaListeria Monocytogenes ATCC 19111Trypticase Soy Broth (TSB)HS-SPME/'GC-MSno
BacteriaPaenibacillus Polymyxa Sb3-1GC-MS / SPMEno
BacteriaSerratia Spp. B2675n/an/a
BacteriaSerratia Spp. B675n/an/a
BacteriaShigella Flexneri CGCMCC 1.1868Trypticase Soy Broth (TSB)HS-SPME/'GC-MSno
BacteriaStaphylococcus AureusBlood agar/chocolate blood agaHS-SPME/GC-MS
BacteriaStaphylococcus Aureus ATCC 6538Trypticase Soy Broth (TSB)HS-SPME/'GC-MSno
BacteriaStaphylococcus EpidermidisCLSA, charcoal, GC-MSno
BacteriaStaphylococcus Sciuri867 liquid mediumSPME-GC/MS
FungiLaccaria BicolorMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-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
FungiPleurotus Eryngii Var. TuoliensisnaGC/MS, GC-O, AEDANo
FungiStropharia RugosoannulataMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
FungiTrichoderma VirideMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
FungiTuber BorchiinaSPME-GC/MS/O); GC-RYes
FungiTuber IndicumYes
FungiTuber Melanosporumn/aHeadspace solid-phase microextraction (HS-SPME) combined with GC-MS
BacteriaBacillus Cereus B-569MR-VP and MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Graminis LMG 18924MSHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Tropica LMG 22274MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaChromobacterium Violaceum CV0MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaEnterobacter Agglomeransno
BacteriaLimnobacter Thiooxidans LMG 19593 MR-VP and MSHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaPandoraea Norimbergensis LMG 18379MSHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaPseudomonas Chlororaphis MR-VP and MSHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaSerratia Entomophilia A1MO2 MR-VP and MSHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaSerratia Marcescens MG1LB, MR-VP and MSHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaSerratia Plymuthica HRO-C48MR-VP and MSHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaSerratia Plymuthica IC14MR-VP and MSHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaSerratia Proteamaculans B5aLB, MR-VP and MSHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaStenotrophomonas Rhizophilla Ep10-p69 MR-VP and LBHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
FungiCandida Shehataeyeast malt agarSPME, GC-MSyes
BacteriaAzospirillum Brasilense CdTSASPME-GCno
BacteriaBacillus Amyloliquefaciens IN937an/an/a
BacteriaBacillus Amyloliquefaciens UCMB5113M9AGC/MSNo
BacteriaBacillus Pumilus ES4TSASPME-GCno
BacteriaBacillus Spp.n/an/a
BacteriaBacillus Subtilis GB03n/an/a
BacteriaClostridium Sp.n/an/a
BacteriaCoagulase-negative StaphylococciMilkHS-SPME/GC-MS
BacteriaEnterobacter Spp.n/an/a
BacteriaEscherichia Coli DH5aTSASPME-GCno
BacteriaKlebsiella Sp.n/an/a
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 DSM 20255n/an/a
BacteriaLeuconostoc Oenos DSM 20257n/an/a
BacteriaLeuconostoc Paramesenteroides DSM 20288n/an/a
BacteriaPaenibacillus Polymyxa E681Tryptic soy agarSPME coupled with GC-MS
BacteriaPediococcus Damnosus DSM 20331n/an/a
BacteriaSerratia Sp.n/an/a
BacteriaStaphylococcus AureusMilkHS-SPME/GC-MS
BacteriaStaphylococcus Epidermidis DSM 3269brain heart infusion mediumPorapak / GC/MSno
BacteriaStaphylococcus Haemolyticus CCM 2729brain 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 Sp.n/an/a
BacteriaStaphylococcus Warneri CCM 2730brain heart infusion mediumPorapak / GC/MSno
BacteriaStreptococcus DysgalactiaeGCMS DSQno
BacteriaStreptococcus UberisMilkHS-SPME/GC-MS
BacteriaStreptomyces Spp.n/an/a
Fungi no
FungiBoletus Variegatusn/an/a
FungiSaccharomyces Cerevisiaesynthetic minimal mediumGC-MS, EIyes
FungiTrichoderma VirideMalt extract agar Headspace volatiles collected with colomn/TD-GC-MS
FungiVerticillium Longisporumpotato dextrose agar (PDA), Czapek Dox liquid cultureGC-MS / SPMEno


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)


Butane-2,3-dione

Mass-Spectra

Compound Details

Synonymous names
dimethylglyoxal
Butanedione
biacetyl
diacetyl
dimethyl diketone
QSJXEFYPDANLFS-UHFFFAOYSA-N
Dimethyl glyoxal
Biacetyl; BDM
AC1L19PK
ACMC-1AE2K
Diacetyl (natural)
Glyoxal, dimethyl-
2,3-diketobutane
KSC235Q7P
R557
2,3 butandione
2,3-butandione
2,3-butanedione
2,3-dioxobutane
2.3-butanedione
NSC8750
UN2346
2,3-Butadione
B0682
BDBM22725
CCRIS 827
CTK1D5877
HMDB03407
HSDB 297
K324J5K4HM
SGCUT00113
CHEMBL365809
LP00387
LS-116
RP18441
(CH3CO)2
2,3-Butanedione, analytical standard
C00741
HMS3261M15
UNII-K324J5K4HM
WLN: 1VV1
AN-1414
BBL027725
Butan-2,3-dione
Butane-2,3-dione
Diacetyl, natural, >=95%
DTXSID6021583
NSC 8750
NSC-8750
OR000189
OR109765
OR306804
A826155
Buta-2,3-dione
CHEBI:16583
D 3634
DSSTox_CID_1583
ZINC1532732
ANW-41516
DSSTox_GSID_21583
KB-16658
Lopac-D-3634
BB_SC-8804
Butanedione [UN2346]
DSSTox_RID_76219
LMFA12000012
MFCD00008756
ZINC01532732
AI3-03313
CCG-204481
DB-003226
RTR-016761
to_000005
TR-016761
AKOS000118816
I14-1154
Lopac0_000387
BRN 0605398
EU-0100387
FEMA No. 2370
FT-0609502
FT-0624585
FT-0663924
2,3-Butanedione, 97%
Tox21_201218
Tox21_500387
431-03-8
F0001-1188
Butanedione [UN2346] [Flammable liquid]
MCULE-5742661187
NCGC00015336-01
NCGC00015336-02
NCGC00015336-03
NCGC00015336-04
NCGC00015336-05
NCGC00015336-06
NCGC00090746-01
NCGC00090746-02
NCGC00090746-03
NCGC00258770-01
NCGC00261072-01
CAS-431-03-8
EINECS 207-069-8
2,3-Butanedione (8CI,9CI)
151677-70-2
Butanedione [UN2346] [Flammable liquid]
MolPort-001-768-865
57419-EP2275409A1
57419-EP2275422A1
57419-EP2289483A1
57419-EP2298755A1
57419-EP2308878A2
157009-EP2283898A1
4-01-00-03644 (Beilstein Handbook Reference)
DEE64962-0BD5-454C-8BDA-FDBD33C47181
InChI=1/C4H6O2/c1-3(5)4(2)6/h1-2H
Microorganism:

Yes

IUPAC namebutane-2,3-dione
SMILESCC(=O)C(=O)C
InchiInChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3
FormulaC4H6O2
PubChem ID650
Molweight86.09
LogP0.4
Atoms12
Bonds11
H-bond Acceptor2
H-bond Donor0
Chemical ClassificationKetones

mVOC Specific Details

Volatilization
The Henry's Law constant for diacetyl is 1.33X10-5 atm-cu m/mole(1). This Henry's Law constant indicates that diacetyl 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 2.7 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 22 days(SRC). Diacetyl's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Diacetyl is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 56.8 mm Hg(3).
Literature: (1) Betterton EA; Atmos Environ 25A:1473-7 (1991) (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; The vapor pressures of pure substances. Vol. 17. Amsterdam, Netherlands: Elsevier Sci. Publ (1984)
Soil Adsorption
The Koc of diacetyl is estimated as 1(SRC), using a log Kow of -1.34(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that diacetyl is expected to have very mobility in soil.
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. 9 (1995) (2) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of May 31, 2016: http://www2.epa.gov/tsca-screening-tools (3) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
56.8 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
BacteriaStaphylococcus EpidermidisDSMZVerhulst et al. 2010
BacteriaCoagulase-negative Staphylococcin/aHettinga et al., 2008
BacteriaEscherichia ColiNational collection of type cultures (NCTC) UKTait et al., 2014
BacteriaStaphylococcus AureusNational collection of type cultures (NCTC) UKTait et al., 2014
BacteriaStreptococcus Dysgalactiaen/aHettinga et al., 2008
BacteriaStreptococcus Uberisn/aHettinga et al., 2008
BacteriaKlebsiella Pneumoniae ATCC 13883Rees et al. 2016
BacteriaBacillus Amyloliquefaciens IN937an/aLee et al., 2012
BacteriaBacillus Amyloliquefaciens UCMB5113nanaAsari et al., 2016
BacteriaBacillus Subtilis GB03n/aLee et al., 2012
BacteriaEscherichia Colin/aHettinga et al., 2008
BacteriaKlebsiella Pneumoniae ATCC 13883Rees et al. 2017
BacteriaLactobacillus Rhamnosus LSL 222can be used to modify or intensify the flavour of industrial cheeses or fermented milks or to preserve the peculiar flavour of traditional dairy productsPogačić et al., 2015
BacteriaPaenibacillus Polymyxa E681n/aLee et al., 2012
BacteriaPaenibacillus Polymyxa Sb3-1collection TU GrazRybakova et al. 2017
BacteriaStaphylococcus Aureusn/aHettinga et al., 2008
BacteriaStaphylococcus Sciurinafrom the gut flora of pea aphid Acyrthosiphon pisum honeydewLeroy et al., 2011
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
BacteriaLactobacillus Rhamnosus LSL 222nanaPogačić et al., 2016
FungiTuber BorchiiAroma active compound in Tuber melanosporum and Tuber aestivum syn Tuber uncinatumnaSplivallo and Ebeler 2015
BacteriaStaphylococcus Sp.n/aSchulz and Dickschat, 2007
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaStaphylococcus EpidermidisCLSA, charcoal, GC-MSno
BacteriaCoagulase-negative StaphylococciMilkHS-SPME/GC-MS
BacteriaEscherichia Colimilk samplesGC-MS(BPX-5)no
BacteriaStaphylococcus Aureusmilk samplesGC-MS(BPX-5)no
BacteriaStreptococcus DysgalactiaeMilkHS-SPME/GC-MS
BacteriaStreptococcus UberisMilkHS-SPME/GC-MS
BacteriaKlebsiella Pneumoniae ATCC 13883LB GCxGC-TOF-MSno
BacteriaBacillus Amyloliquefaciens IN937aTryptic soy agarSPME coupled with GC-MS
BacteriaBacillus Amyloliquefaciens UCMB5113M9AGC/MSNo
BacteriaBacillus Subtilis GB03Tryptic soy agarSPME coupled with GC-MS
BacteriaEscherichia ColiMilkHS-SPME/GC-MS
BacteriaKlebsiella Pneumoniae ATCC 13883LBSPME / GCxGC-TOFMSno
BacteriaLactobacillus Rhamnosus LSL 222Man Rogosa Sharpe broth (MRS)Tenaxâ„¢-trap/GC-MS
BacteriaPaenibacillus Polymyxa E681Tryptic soy agarSPME coupled with GC-MS
BacteriaPaenibacillus Polymyxa Sb3-1GC-MS / SPMEno
BacteriaStaphylococcus AureusMilkHS-SPME/GC-MS
BacteriaStaphylococcus Sciuri864 liquid mediumSPME-GC/MS
FungiTuber Aestivumn/aGas chromatography-olfactometry (GC-O)
FungiTuber Melanosporumn/aGas chromatography-olfactometry (GC-O)
BacteriaLactobacillus Rhamnosus LSL 222curd-based broth mediumGC/MSYes
FungiTuber BorchiinaSPME-GC/MS/O); GC-RYes
BacteriaStaphylococcus Sp.n/an/a


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


2-methylpropanal

Mass-Spectra

Compound Details

Synonymous names
Isopropylformaldehyde
alpha-Methylpropionaldehyde
Isobutylaldehyde
ISOBUTYRALDEHYDE
Isopropylaldehyde
Isobutaldehyde
Isobutyraldehyd
Methylpropanal
Isopropyl formaldehyde
Isobutanal
Isobutyral
Isobutyraldehyde or isobutyl aldehyde
Isobutyraldehyde, analytical standard
Isobutyric aldehyde
Isobutyryl aldehyde
2-Methylpropionaldehyde
AMIMRNSIRUDHCM-UHFFFAOYSA-N
ISO-BUTYRALDEHYDE
isobutyl aldehyde
Isopropyl aldehyde
Methyl propanal
Valine aldehyde
.alpha.-Methylpropionaldehyde
2-Methylpropanal
Butyric iso aldehyde
2-methyl-propionaldehyde
i-butanal
iso-butyl aldehyde
isobutyl aldehy de
AC1L1MSY
AC1Q1OAR
Isobutyraldehyde (natural)
Isobutyraldehyd [Czech]
2-METHYL-PROPANAL
Isobutyraldehyde, >=99%
iso-C3H7CHO
Isobutyraldehyde, 98%
KSC377C6J
ACMC-209pfi
NSC6739
UN2045
CTK2H7164
HSDB 614
I0101
Propionaldehyde, 2-methyl-
V2117
2-Methyl-1-propanal
Isobutyraldehyde, >=98%, FCC
RP18310
WLN: VHY1&1
CCRIS 1101
Isobutyraldehyde, >=98%, FG
Isobutyraldehyde, dry, 98%
LTBB001463
BBL034648
CHEMBL1404017
DTXSID9021635
Isobutyraldehyde, redistilled, >=99.5%
LS-1757
NSC 6739
NSC-6739
OR000143
OR262054
OR277709
OR341617
Propanal, 2-methyl-
STL264210
UN 2045
A839508
CHEBI:48943
DSSTox_CID_1635
NCI-C60968
ZINC1866952
2-methyl-propan-1-one
AN-23962
ANW-37228
BP-20619
C42E28168L
CJ-30639
DSSTox_GSID_21635
KB-52752
SC-23019
DSSTox_RID_76249
MFCD00006980
ZINC01866952
AI3-15311
Isobutyraldehyde, natural, 96%, FG
RTR-025162
TR-025162
UNII-C42E28168L
AKOS000119887
I14-0217
FEMA No. 2220
FT-0627379
Isobutyraldehyde, 98% 500ml
TRA-0184575
78-84-2
Tox21_200024
F2190-0633
CAS-78-84-2
PROPYL, 2-METHYL-1-OXO-
MCULE-3575731904
NCGC00091788-01
NCGC00091788-02
NCGC00257578-01
EINECS 201-149-6
Isobutyraldehyde or isobutyl aldehyde [UN2045] [Flammable liquid]
26140-46-5
ETHYL, 1,1-DIMETHYL-2-OXO-
Isobutyraldehyde or isobutyl aldehyde [UN2045] [Flammable liquid]
MolPort-001-787-562
86316-EP2269978A2
86316-EP2269985A2
86316-EP2269991A2
86316-EP2277848A1
86316-EP2284150A2
86316-EP2284151A2
86316-EP2284152A2
86316-EP2284153A2
86316-EP2284155A2
86316-EP2284156A2
86316-EP2284164A2
86316-EP2286811A1
86316-EP2287140A2
86316-EP2287148A2
86316-EP2287150A2
86316-EP2287159A1
86316-EP2292621A1
86316-EP2295419A2
86316-EP2305637A2
86316-EP2374780A1
86316-EP2374781A1
180059-EP2275412A1
180059-EP2374538A1
InChI=1/C4H8O/c1-4(2)3-5/h3-4H,1-2H
Microorganism:

Yes

IUPAC name2-methylpropanal
SMILESCC(C)C=O
InchiInChI=1S/C4H8O/c1-4(2)3-5/h3-4H,1-2H3
FormulaC4H8O
PubChem ID6561
Molweight72.107
LogP0.86
Atoms13
Bonds12
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationAldehydes Aldehyde

mVOC Specific Details

Volatilization
The Henry's Law constant for isobutyraldehyde is estimated as 1.8X10-4 atm-cu m/mole(SRC) based upon its vapor pressure, 173 mm Hg(1), and water solubility, 8.9X10+4 mg/l(2). This Henry's Law constant indicates that isobutyraldehyde is expected to volatilize from water surfaces(3). 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)(3) is estimated as 3.6 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)(3) is estimated as 4.6 days(SRC). Isobutyraldehyde's estimated Henry's Law constant(1,2) indicates that volatilization from moist soil surfaces may occur(SRC). The potential for volatilization of isobutyraldehyde from dry soil surfaces may exist(SRC) based upon a vapor pressure of 173 mm Hg(1).
Literature: (1) Boublik T et al; The vapor pressures of pure substances. Vol. 17. Amsterdam, Netherlands: Elsevier Sci Publ p,. 252 (1984) (2) Yalkowsky SH, Dannenfelser RM; The AQUASOL dATAbASE of Aqueous Solubility. Fifth Ed, Tucson, AZ: Univ Az, College of Pharmacy (1992) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990)
Soil Adsorption
The Koc of isobutyraldehyde is estimated as 8(SRC), using a water solubility of 8.9X10+4(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that isobutyraldehyde is expected to have very high mobility in soil(SRC).
Literature: (1) Yalkowsky SH, Dannenfelser RM; The AQUASOL dATAbASE of Aqueous Solubility. 5th Ed, Tucson, AZ: Univ Az, College of Pharmacy (1992) (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)
Vapor Pressure
PressureReference
173 mm Hg @ 25 deg CBoublik, T., Fried, V., and Hala, E., The Vapour Pressures of Pure Substances. Second Revised Edition. Amsterdam: Elsevier, 1984., p. 252
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaCollimonas Pratensis TER91narhizosphere of Marram grass in sandy dune soils, NetherlandsGarbeva et al., 2014
FungiCeratocystis Sp.n/aStotzky and Schenk, 1976
FungiThielaviopsis Basicolan/aStotzky and Schenk, 1976
BacteriaCollimonas Pratensis Ter91n/aGarbeva et al., 2013
BacteriaLactobacillus Helveticus CIRM449nayoghurtPogačić et al., 2016
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 BorchiinanaSplivallo and Ebeler 2015
FungiTuber Brumalen/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 Panniferumn/aProf. Mattia Bentivenga (Università di Perugia, Perugia, Italy) and in the fortywoodland of the Basilicata regionMauriello et al., 2004
Fungi Aspergillus Sp.Jelen and Grabarkiewicz-Szczesna 2005
Fungi Fusarium Sp.Jelen and Grabarkiewicz-Szczesna 2005
BacteriaStaphylococcus Sp.n/aSchulz and Dickschat, 2007
FungiMuscodor Albus CZ-620n/aCorcuff et al., 2011
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaCollimonas Pratensis TER91sand containing artificial root exudatesGC/MSNo
FungiCeratocystis Sp.n/an/a
FungiThielaviopsis Basicolan/an/a
BacteriaCollimonas Pratensis Ter91Headspace trapping/GC-MS
BacteriaLactobacillus Helveticus CIRM449curd-based broth mediumGC/MSYes
FungiTrichoderma VirideMalt extract agar Headspace volatiles collected with colomn/TD-GC-MSYes
FungiTuber Aestivumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
FungiTuber BorchiinaSPME-GC/MS/O); GC-RYes
FungiTuber Brumalen/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
FungiTuber Melanosporumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
FungiTuber Panniferumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
Fungi Aspergillus Sp.no
Fungi Fusarium Sp.no
BacteriaStaphylococcus Sp.n/an/a
FungiMuscodor Albus CZ-620n/aHeadspace sampler/GC-MS


2-methylbutanal

Mass-Spectra

Compound Details

Synonymous names
Methylethylacetaldehyde
alpha-Methylbutyraldehyde
alpha-Methylbutyric aldehyde
alpha-Methylbutanal
BYGQBDHUGHBGMD-UHFFFAOYSA-N
Methyl ethyl acetaldehyde
2-Methylbutyraldehyde
.alpha.-Methylbutyraldehyde
2-Methylbutyric aldehyde
2-Methylbutyraldehyde, analytical standard
2-METHYLBUTANAL
2-Formylbutane
2-Ethylpropanal
2-methyl butyraldehyde
Acetaldehyde, ethylmethyl-
2-methyl-butyraldehyde
S-2-METHYLBUTANAL
Nat.2-Methyl Butyraldehyde
.alpha.-Methylbutanal
.alpha.-Methylbutyric aldehyde
sec-C4H9CHO
AC1L1OF7
2-Methyl-Butanal
2-Methylbutyraldehyde (natural)
KSC202Q5N
AC1Q2S32
CTK1A2856
2- ethyl propanal
2-Methylbutyraldehyde, 95%
alpha-2-Methyl-n-butanal
WLN: VHY2&1
NSC77077
Butyraldehyde, 2-methyl-
ACMC-209s6n
2-Methyl-1-butanal
C02223
CCRIS 2944
2-methylbutan-1-al
LS-2912
OR010846
OR231043
OR258853
DTXSID2021818
CHEMBL2270060
DSSTox_CID_1818
CHEBI:16182
Butanal, 2-methyl-
ANW-40797
DSSTox_GSID_21818
2-Methylbutyraldehyde, natural, 98%
NSC 77077
KB-25099
NSC-77077
AN-24338
MFCD00006984
DSSTox_RID_76346
2-Methylbutyraldehyde, >=95%, FG
TR-032175
AI3-33276
RTR-032175
DB-057627
AKOS009107038
FEMA No. 2691
BRN 1633540
FT-0613025
I14-49148
96-17-3
Tox21_201242
Tox21_302866
CAS-96-17-3
NCGC00258794-01
NCGC00256324-01
NCGC00249003-01
EINECS 202-485-6
57456-98-1
MolPort-001-786-891
(.+/-.)-2-Methylbutanal
Butanal, 2-methyl-, (2R)-
3-01-00-02813 (Beilstein Handbook Reference)
Microorganism:

Yes

IUPAC name2-methylbutanal
SMILESCCC(C)C=O
InchiInChI=1S/C5H10O/c1-3-5(2)4-6/h4-5H,3H2,1-2H3
FormulaC5H10O
PubChem ID7284
Molweight86.134
LogP1.31
Atoms16
Bonds15
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationAldehydes

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiTuber Panniferumn/aProf. Mattia Bentivenga (Università di Perugia, Perugia, Italy) and in the fortywoodland of the Basilicata regionMauriello et al., 2004
FungiCeratocystis Sp.n/aStotzky and Schenk, 1976
FungiThielaviopsis Basicolan/aStotzky and Schenk, 1976
BacteriaStaphylococcus EpidermidisDSMZVerhulst et al. 2010
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 Melanosporumn/aAgricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).Diaz et al., 2003
BacteriaCoagulase-negative Staphylococcin/aHettinga et al., 2008
BacteriaLactobacillus Helveticus CIRM449nayoghurtPogačić et al., 2016
BacteriaProteus Spp.nafrom Microbial Type Culture Collection, Chandigarh and Sri Ramachandra University, Chennai, Tamilnadu, IndiaAarthi et al., 2014
BacteriaStaphylococcus Aureusn/aHettinga et al., 2008
BacteriaStaphylococcus Sciurinafrom the gut flora of pea aphid Acyrthosiphon pisum honeydewLeroy et al., 2011
BacteriaStaphylococcus Sp.n/aSchulz and Dickschat, 2007
BacteriaStreptococcus Dysgalactiaen/aHettinga et al., 2008
BacteriaStreptococcus Uberisn/aHettinga et al., 2008
Fungi Aspergillus Sp.Jelen and Grabarkiewicz-Szczesna 2007
FungiFusarium Graminearum 15AcDONn/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON 1001tan/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON ZFR 29n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_4n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_5n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_6n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_7n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_8n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_9n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 1002tn/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 11791n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 1509n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 8046n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON NRRL38369n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON NRRL6394n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON ZFR 15n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON ZFR 37n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON ZFR 51n/aBusko et al., 2014
FungiFusarium Graminearum NIVn/aBusko et al., 2014
FungiFusarium Graminearum NIV ZFR 119n/aBusko et al., 2014
FungiFusarium Graminearum NIV ZFR 23n/aBusko et al., 2014
FungiFusarium Graminearum NIV ZFR 48n/aBusko et al., 2014
FungiFusarium Graminearum NIV_5n/aBusko et al., 2014
FungiFusarium Graminearum NIV_6n/aBusko et al., 2014
FungiFusarium Graminearum NIV_7n/aBusko et al., 2014
FungiFusarium Graminearum NIV_8n/aBusko et al., 2014
FungiFusarium Graminearum NIV_9n/aBusko et al., 2014
Fungi Fusarium Sp.Jelen and Grabarkiewicz-Szczesna 2007
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 Magnatumn/aProf. Mattia Bentivenga (Università di Perugia, Perugia, Italy) and in the fortywoodland of the Basilicata regionMauriello et al., 2004
FungiTuber Melanosporumn/aSplivallo et al., 2007
FungiTuber Mesentericumn/aProf. Mattia Bentivenga (Università di Perugia, Perugia, Italy) and in the fortywoodland of the Basilicata regionMauriello et al., 2004
FungiTuber Oligospermumn/aProf. Mattia Bentivenga (Università di Perugia, Perugia, Italy) and in the fortywoodland of the Basilicata regionMauriello et al., 2004
FungiTuber Uncinatumn/aFrance, Italy, Switzerland, the UK, Austria, Romania, and HungarySplivallo et al., 2012
BacteriaEscherichia Colin/aTait et al., 2014
BacteriaKlebsiella Pneumoniaen/aTait et al., 2014
BacteriaStaphylococcus Aureusn/aTait et al., 2014
BacteriaBacillus Subtilis GB03n/aLee et al., 2012
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiTuber Panniferumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
FungiCeratocystis Sp.n/an/a
FungiThielaviopsis Basicolan/an/a
BacteriaStaphylococcus EpidermidisCLSA, charcoal, GC-MSno
FungiTuber Aestivumn/aHeadspace solid-phase microextraction (HS-SPME) combined with GC-MS
FungiTuber Melanosporumn/aHeadspace solid-phase microextraction (HS-SPME) combined with GC-MS
BacteriaCoagulase-negative StaphylococciMilkHS-SPME/GC-MS
BacteriaLactobacillus Helveticus CIRM449curd-based broth mediumGC/MSYes
BacteriaProteus Spp.LB brothGC/MS, FT-IRNo
BacteriaStaphylococcus AureusMilkHS-SPME/GC-MS
BacteriaStaphylococcus Sciuri866 liquid mediumSPME-GC/MS
BacteriaStaphylococcus Sp.n/an/a
BacteriaStreptococcus DysgalactiaeMilkHS-SPME/GC-MS
BacteriaStreptococcus UberisMilkHS-SPME/GC-MS
Fungi Aspergillus Sp.no
FungiFusarium Graminearum 15AcDONyeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON 1001tayeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON ZFR 29yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_4yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_5yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_6yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_7yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_8yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_9yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 1002tyeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 11791yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 1509yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 8046yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON NRRL38369yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON NRRL6394yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON ZFR 15yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON ZFR 37yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON ZFR 51yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIVyeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV ZFR 119yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV ZFR 23yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV ZFR 48yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_5yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_6yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_7yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_8yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_9yeast extract sucrose agarSPME/GC-MS
Fungi Fusarium Sp.no
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 Magnatumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
FungiTuber Melanosporumn/an/a
FungiTuber Mesentericumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
FungiTuber Oligospermumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
FungiTuber Uncinatumn/aSPME-GC-MS
BacteriaEscherichia ColiBHI Broth/ TS Broth/Glucose EF base brothGC-MS /Polar and non-polar GC Column
BacteriaKlebsiella PneumoniaeBHI Broth/ TS Broth/Glucose EF base brothGC-MS /Polar and non-polar GC Column
BacteriaStaphylococcus AureusBHI Broth/ TS Broth/Glucose EF base brothGC-MS /Polar and non-polar GC Column
BacteriaBacillus Subtilis GB03Tryptic soy agarSPME coupled with GC-MS


3-methylbutanal

Mass-Spectra

Compound Details

Synonymous names
Isovalerylaldehyde
ISOVALERALDEHYDE
Aldehyde isovalerianique
beta-Methylbutyraldehyde
Isoamylaldehyde
Isopentaldehyde
ISOVALERALDEHYDE,TECH
Isopentanal
Isovaleral
Isovaleraldehyde, analytical standard
Isovaleric aldehyde
beta-Methylbutanal
Iso-Valeraldehyde
YGHRJJRRZDOVPD-UHFFFAOYSA-N
3-Methylbutylaldehyde
3-Methylbutyraldehyde
b-Methylbutanal
Isoamyl aldehyde
Methyl butanal
3-Methylbutanal
3-Methyl butyraldehyde
3-methyl-Butyraldehyde
AC1L1XLJ
ACMC-1ATPF
Aldehyde isovalerianique [French]
.beta.-Methylbutanal
3-methyl butanal
3-Methyl-Butanal
AC1Q1P7B
iso-C4H9CHO
Isovaleraldehyde, 97%
3-Methylbutyraldehyde (natural)
2-Methylbutanal-4
Butanal, methyl-
KSC270C4R
CHEMBL18360
CTK1H0148
HMDB06478
HSDB 628
I0192
Z4917
Butyraldehyde, 3-methyl-
RP18454
3-Methyl-1-butanal
3-Methylbutan-1-al
C07329
CCRIS 2945
Isovaleraldehyde, >=97%, FG
ZINC896832
AK130482
BBL027631
DTXSID1021619
LS-2913
MP-2148
NSC404119
OR000198
OR111347
OR290748
STL146355
WLN: VH1Y1&1
Butanal, 3-methyl-
CHEBI:16638
DSSTox_CID_1619
69931RWI96
AN-21530
ANW-33143
CJ-04498
DSSTox_GSID_21619
EBD2211673
KB-77969
SC-27291
TRA0100272
BB_NC-2289
BDBM50028832
DSSTox_RID_76239
Isovaleraldehyde, natural, >=95%, FG
MFCD00007014
ZINC00896832
AI3-16106
NSC 404119
NSC-404119
RTR-030709
TR-030709
UNII-69931RWI96
AKOS000118930
I14-2596
J-512894
BRN 0773692
FEMA No. 2692
FT-0627530
1-Butanal, 3-methyl-
Tox21_200891
590-86-3
F2190-0631
NCGC00248867-01
NCGC00258445-01
CAS-590-86-3
EINECS 209-691-5
6398-EP2374783A1
6398-EP2377841A1
6398-EP2380871A1
MolPort-001-787-528
ISOVALERALDEHYDE, B.P.91-93<144>
4-01-00-03291 (Beilstein Handbook Reference)
InChI=1/C5H10O/c1-5(2)3-4-6/h4-5H,3H2,1-2H
Microorganism:

Yes

IUPAC name3-methylbutanal
SMILESCC(C)CC=O
InchiInChI=1S/C5H10O/c1-5(2)3-4-6/h4-5H,3H2,1-2H3
Formula(CH3)2CHCH2CHO
PubChem ID11552
Molweight86.134
LogP1.05
Atoms16
Bonds15
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationAldehydes

mVOC Specific Details

Volatilization
The Henry's Law constant for 3-methylbutanal is estimated as 4.0X10-4 atm-cu m/mole(SRC) derived from its vapor pressure, 50 mm Hg(1), and water solubility, 1.4X10+4 mg/L(2). This Henry's Law constant indicates that 3-methylbutanal is expected to volatilize rapidly from water surfaces(3). 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)(3) is estimated as 5 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)(3) is estimated as 4 days(SRC). 3-Methylbutanal's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). The potential for volatilization of 3-methylbutanal from dry soil surfaces may exist(SRC) based upon its vapor pressure(1).
Literature: (1) Clayton GD, Clayton FE; Patty's Industrial Hygiene and Toxicology Volume III 2nd ed 3A: The Work Environment NY,NY: John Wiley Sons p. 2638 (1985) (2) Falbe J, Lappe P; in Ullmann's Encycl Indust Chem 5th ed. Gerhartz W, ed Deerfield Beach, FL: VCH Publishers A1: 321-52 (1985) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990)
Soil Adsorption
The Koc of 3-methylbutanal is estimated as 23(SRC), using a water solubility of 1.4X10+4 mg/L(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that 3-methylbutanal is expected to have very high mobility in soil.
Literature: (1) Falbe J, Lappe P; in Ullmann's Encycl Indust Chem 5th ed. Gerhartz W, ed Deerfield Beach, FL: VCH Publishers A1: 321-52 (1985) (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
50 mm Hg at approx 25 deg CClayton, G. D. and F. E. Clayton (eds.). Patty's Industrial Hygiene and Toxicology: Volume 2A, 2B, 2C: Toxicology. 3rd ed. New York: John Wiley Sons, 1981-1982., p. 2638
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaSerratia Spp. B2675n/aBruce et al., 2004
BacteriaSerratia Spp. B675n/aBruce et al., 2004
FungiSaccharomyces Cerevisiae Y1001n/aBruce et al., 2004
BacteriaCoagulase Negative Staphylococcimilk of cowsHettinga et al 2010
BacteriaEscherichia Colimilk of cowsHettinga et al 2010
BacteriaL Isteria Monocytogenesn/aArnold and Senter, 1998
BacteriaStaphylococcus Aureusmilk of cowsHettinga et al 2010
BacteriaStreptococcus Dysgalactiaemilk of cowsHettinga et al 2010
FungiTuber AestivumBurgundy regionMolinier et al., 2015
BacteriaStaphylococcus Aureus ATCC 6538China Center of Industrial culture Collection, China General Microbiological Culture Collection CenterChen et Al. 2016
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 Melanosporumn/aAgricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).Diaz et al., 2003
BacteriaCitrobacter FreundiiAmerican Type Culture Collection Robacker and Bartelt 1997
BacteriaKlebsiella PneumoniaeAmerican Type Culture Collection Robacker and Bartelt 1997
BacteriaLactobacillus Helveticus CIRM449nayoghurtPogačić et al., 2016
BacteriaStaphylococcus Aureusn/aJia et al., 2010
BacteriaStaphylococcus EpidermidisDSMZVerhulst et al. 2010
BacteriaStaphylococcus Sciurinafrom the gut flora of pea aphid Acyrthosiphon pisum honeydewLeroy et al., 2011
BacteriaStaphylococcus Sp.n/aSchulz and Dickschat, 2007
FungiFusarium Graminearum 15AcDONn/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON 1001tan/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON ZFR 29n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_4n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_5n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_6n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_7n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_8n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_9n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 1002tn/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 11791n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 1509n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 8046n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON NRRL38369n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON NRRL6394n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON ZFR 15n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON ZFR 37n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON ZFR 51n/aBusko et al., 2014
FungiFusarium Graminearum NIVn/aBusko et al., 2014
FungiFusarium Graminearum NIV 357n/aBusko et al., 2014
FungiFusarium Graminearum NIV ZFR 119n/aBusko et al., 2014
FungiFusarium Graminearum NIV ZFR 23n/aBusko et al., 2014
FungiFusarium Graminearum NIV ZFR 48n/aBusko et al., 2014
FungiFusarium Graminearum NIV_5n/aBusko et al., 2014
FungiFusarium Graminearum NIV_6n/aBusko et al., 2014
FungiFusarium Graminearum NIV_7n/aBusko et al., 2014
FungiFusarium Graminearum NIV_8n/aBusko et al., 2014
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 Indicumn/aSplivallo et al., 2007
FungiTuber Magnatumn/aProf. Mattia Bentivenga (Università di Perugia, Perugia, Italy) and in the fortywoodland of the Basilicata regionMauriello et al., 2004
FungiTuber Melanosporumn/aSplivallo et al., 2007
FungiTuber Mesentericumn/aProf. Mattia Bentivenga (Università di Perugia, Perugia, Italy) and in the fortywoodland of the Basilicata regionMauriello et al., 2004
FungiTuber Oligospermumn/aProf. Mattia Bentivenga (Università di Perugia, Perugia, Italy) and in the fortywoodland of the Basilicata regionMauriello et al., 2004
FungiTuber Panniferumn/aProf. Mattia Bentivenga (Università di Perugia, Perugia, Italy) and in the fortywoodland of the Basilicata regionMauriello et al., 2004
FungiTuber Uncinatumn/aFrance, Italy, Switzerland, the UK, Austria, Romania, and HungarySplivallo et al., 2012
BacteriaBacillus Amyloliquefaciens IN937an/aLee et al., 2012
BacteriaBacillus Subtilis GB03n/aLee et al., 2012
BacteriaPaenibacillus Polymyxa E681n/aLee et al., 2012
FungiTuber Mesentericumn/aAyme Truffe of Grignan, 26230 France March et al., 2006
FungiTuber Miesentericum March et al., 2006
FungiMuscodor Albus CZ-620n/aCorcuff et al., 2011
Fungi Aspergillus Sp.Jelen and Grabarkiewicz-Szczesna 2006
Fungi Fusarium Sp.Jelen and Grabarkiewicz-Szczesna 2006
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaSerratia Spp. B2675n/an/a
BacteriaSerratia Spp. B675n/an/a
FungiSaccharomyces Cerevisiae Y1001n/an/a
BacteriaCoagulase Negative StaphylococciGCMS DSQno
BacteriaEscherichia ColiGCMS DSQno
BacteriaL Isteria MonocytogenesHS-SPME/GC-MS
BacteriaStaphylococcus AureusGCMS DSQno
BacteriaStreptococcus DysgalactiaeGCMS DSQno
FungiTuber AestivumHS-SPME/GC-MS Yes
BacteriaStaphylococcus Aureus ATCC 6538Trypticase Soy Broth (TSB)HS-SPME/'GC-MSno
FungiTuber Aestivumn/aHeadspace solid-phase microextraction (HS-SPME) combined with GC-MS
FungiTuber Melanosporumn/aHeadspace solid-phase microextraction (HS-SPME) combined with GC-MS
BacteriaCitrobacter Freundiitryptic soy broth SPME, GC-MSyes
BacteriaKlebsiella Pneumoniaetryptic soy broth SPME, GC-MSyes
BacteriaLactobacillus Helveticus CIRM449curd-based broth mediumGC/MSYes
BacteriaStaphylococcus AureusMueller Hinton brothHS-SPME/GC-MS
BacteriaStaphylococcus EpidermidisCLSA, charcoal, GC-MSno
BacteriaStaphylococcus Sciuri865 liquid mediumSPME-GC/MS
BacteriaStaphylococcus Sp.n/an/a
FungiFusarium Graminearum 15AcDONyeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON 1001tayeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON ZFR 29yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_4yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_5yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_6yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_7yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_8yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_9yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 1002tyeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 11791yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 1509yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 8046yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON NRRL38369yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON NRRL6394yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON ZFR 15yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON ZFR 37yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON ZFR 51yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIVyeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV 357yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV ZFR 119yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV ZFR 23yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV ZFR 48yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_5yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_6yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_7yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_8yeast extract sucrose agarSPME/GC-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 Indicumn/an/a
FungiTuber Magnatumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
FungiTuber Melanosporumn/an/a
FungiTuber Mesentericumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
FungiTuber Oligospermumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
FungiTuber Panniferumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
FungiTuber Uncinatumn/aSPME-GC-MS
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 Mesentericumn/aPressure balanced head-space sampling and GC/TOF-MS
FungiTuber MiesentericumPressure balanced head-space sampling and GC/TOF-MSNo
FungiMuscodor Albus CZ-620n/aHeadspace sampler/GC-MS
Fungi Aspergillus Sp.no
Fungi Fusarium Sp.no


Pentane-2,3-dione

Mass-Spectra

Compound Details

Synonymous names
Acetylpropionyl
TZMFJUDUGYTVRY-UHFFFAOYSA-N
Acetyl propionyl
ethyl methyl diketone
K4WBE45SCM
Acetylpropionyl (VAN)
AC1L1Y1F
Acetyl propionyl (natural)
UNII-K4WBE45SCM
KSC160Q8B
2,3-PENTANEDIONE
2,3-Pentadione
NSC7613
ACMC-209mhh
7386AF
P0051
BDBM22765
CTK0G0880
2,3-Pentanedione, analytical standard
SCHEMBL106990
CHEMBL192809
pentane-2,3-dione
HSDB 8326
2,3-pentane-dione
Benzil-related compound, 43
CCRIS 2946
OR127960
LS-3016
DTXSID6051435
SBB061626
NSC 7613
NSC-7613
OR010865
OR205498
2,3-Pentanedione(Acetyl Propionyl)
Pentan-2,3-dione
CHEBI:52774
ZINC1683666
CJ-27763
KB-17072
TRA0097216
CJ-06348
AN-21588
ANW-33411
MFCD00009313
ZINC01683666
TR-020776
RTR-020776
ST51047633
DB-003231
I14-1196
Q-100694
AKOS009156847
BRN 1699638
FEMA No. 2841
FT-0609761
CH3C(O)C(O)C2H5
2,3-Pentanedione, 97%
600-14-6
1341-45-3
MCULE-3065014067
EINECS 209-984-8
Nat. 2.3 Pentanedione(Nat. Acetyl Propionyl)
114866-94-3
MolPort-003-928-409
2,3-Pentanedione, natural, >=96%, FG
2,3-Pentanedione, >=96%, FCC, FG
4-01-00-03660 (Beilstein Handbook Reference)
InChI=1/C5H8O2/c1-3-5(7)4(2)6/h3H2,1-2H
Microorganism:

Yes

IUPAC namepentane-2,3-dione
SMILESCCC(=O)C(=O)C
InchiInChI=1S/C5H8O2/c1-3-5(7)4(2)6/h3H2,1-2H3
FormulaC5H8O2
PubChem ID11747
Molweight100.117
LogP1.1
Atoms15
Bonds14
H-bond Acceptor2
H-bond Donor0
Chemical ClassificationKetones

mVOC Specific Details

Volatilization
The Henry's Law constant for 2,3-pentanedione is estimated as 3.95X10-5 atm-cu m/mole(SRC) derived from its vapor pressure, 20 mm Hg(1), and water solubility, 6.67X10+4 mg/L(2). This Henry's Law constant indicates that 2,3-pentanedione is expected to volatilize from water surfaces(3). 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)(3) is estimated as 16 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)(3) is estimated as 11 days(SRC). 2,3-Pentanedione's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). The potential for volatilization of 2,3-pentanedione from dry soil surfaces may exist based upon its vapor pressure(1).
Literature: (1) US Occupational Safety & Health Administration; Chemical Sampling Information. 2,3-Pentanedione. Available from, as of June 9, 2016 https://www.osha.gov/dts/chemicalsampling/data/CH_260240.html (2) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of June 9, 2016: http://www2.epa.gov/tsca-screening-tools (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990)
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of 2,3-pentanedione can be estimated to be 1(SRC). According to a classification scheme(2), this estimated Koc value suggests that 2,3-pentanedione is expected to have very high mobility in soil.
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of June 9, 2016: http://www2.epa.gov/tsca-screening-tools (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
2.67 kPa at 20 deg C /20.0 mm Hg at 20 deg C/US Occupational Safety & Health Administration; Chemical Sampling Information. 2,3-Pentanedione. Available from, as of June 9, 2016 https://www.osha.gov/dts/chemicalsampling/data/CH_260240.html
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaLactobacillus Rhamnosus CIRM1436naDomiati cheesePogačić et al., 2016
BacteriaCyanobacterian/aSchulz and Dickschat, 2007
BacteriaStaphylococcus Sp.n/aSchulz and Dickschat, 2007
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaLactobacillus Rhamnosus CIRM1436curd-based broth mediumGC/MSYes
BacteriaCyanobacterian/an/a
BacteriaStaphylococcus Sp.n/an/a