Results for:
chemical Classification: Acids

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

mVOC Specific Details

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

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


Butanoic Acid

Mass-Spectra

Compound Details

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


Formic Acid

Mass-Spectra

Compound Details

Synonymous names
Ameisensaeure
Ameisensaure
Formicacid
Formisoton
hydrogen carboxylate
methanoate
Mierenzuur
monocarboxylic acid
Oxomethanol
BDAGIHXWWSANSR-UHFFFAOYSA-N
formylate
Kyselina mravenci
Metacarbonoic acid
Myrmicyl
Amasil
aminate
Bilorin
Formira
Hydrogen carboxylic acid
Oxocarbinic acid
Sybest
Acide formique
Acido formico
Carboxy Group
Collo-bueglatt
Formylic acid
HCOOH
Kwas metaniowy
Methanoic acid
Methanoic acid monomer
Aminic acid
Collo-didax
FMT
formic acid
Formic acid anhydrous
forrnic acid
methoic acid
TBF
HCO2H
Hydroxy(oxo)methane
Add-F
FORMIC ACID,COPPER SALT
H-COOH
Ameisensaeure [German]
CH2O2
FORMIC ACID LEAD SALT
Spirit of formic acid
AC1Q77UV
C1 acid
FORMIC ACID ACS REAGENT GRADE
Formic acid, natural
ACMC-1B5TQ
Mierenzuur [Dutch]
AC1L18W7
E236
FORMIC ACID, ACS
KSC353I1B
Kyselina mravenci [Czech]
Acide formique [French]
Acido formico [Italian]
FORMIC ACID 88%
Kwas metaniowy [Polish]
METHOXY, OXO-
UN1779
0YIW783RG1
CTK2F3410
F0513
F0654
Formic Acid (Fragrance Grade)
Formic Acid (Industrial Grade)
Formic acid (natural)
HMDB00142
Wonderbond Hardener M 600L
Y1306
CHEMBL116736
DB01942
bmse000203
C00058
CCRIS 6039
HSDB 1646
LTBB002135
RCRA waste number U123
UNII-0YIW783RG1
DTXSID2024115
Formic Acid 88% Reagent Grade ACS
IN012521
LS-1540
OR034068
OR226737
OR226738
OR226739
OR330691
STL264243
UN 1779
A834666
CHEBI:30751
AN-41866
ANW-43808
BP-21436
Formic acid, United States Pharmacopeia (USP) Reference Standard
SC-22724
TRA0031519
MFCD00003297
AI3-24237
DB-029851
FORMIC ACID 88%, ACS GRADE
Formic acid, purum, >=85%
RTR-022015
TR-022015
AKOS000269044
EPA Pesticide Chemical Code 214900
Formic acid, reagent grade, >=95%
Formic acid, technical grade, 85%
I14-8126
J-521387
RCRA waste no. U123
FEMA No. 2487
Formic acid, ACS reagent, >=96%
Formic acid, AR, >=90%
Formic acid, AR, >=98%
Formic acid, LR, >=85%
Formic acid, LR, >=98%
FT-0602327
FT-0626533
FT-0668804
FT-0671678
64-18-6
Formic acid, 95-97%
992-98-3
F1908-0082
Formic acid with more than 85% acid by mass
8006-93-7
MCULE-7175589186
NCGC00248718-01
EINECS 200-579-1
Formic acid, >=95%, FCC, FG
Formic acid, ACS reagent, >=96.0%
82069-14-5
Formic acid, JIS special grade, >=98.0%
Formic acid, Vetec(TM) reagent grade, 95%
Formic acid [UN1779] [Corrosive]
Formic acid, ACS reagent, 88-91%
Formic acid, p.a., 85%
MolPort-000-871-952
141-53-7 (hydrochloride salt)
540-69-2 (ammonium salt)
557-39-1 (magnesium salt)
590-29-4 (potassium salt)
592-89-2 (strontium salt)
Formate, Ion chromatography standard solution, Specpure?, HCO2? 1000 ?g/ml
Formic acid [UN1779] [Corrosive]
544-17-2 (calcium salt)
556-63-8 (lithium salt)
Formic acid solution, BioUltra, 1.0 M in H2O
3495-35-0 (rubidium salt)
557-41-5 (zinc salt)
7360-53-4 (aluminum salt)
3495-36-1 (cesium salt)
4464-23-7 (cadmium salt)
7056-83-9 (unspecified lead salt)
15843-02-4 (unspecified nickel salt)
15907-03-6 (unspecified copper salt)
68310-83-8 (unspecified copper-ammonium salt)
68134-59-8 (unspecified copper-nickel salt)
Formate standard for IC, 1.000 g/L in H2O, analytical standard
Formic acid, SAJ first grade, 88.0-89.5%
992-98-3 (thallium(+1) salt)
544-18-3 (cobalt(+2) salt)
544-19-4 (copper(+2) salt)
811-54-1 (lead(+2) salt)
3349-06-2 (nickel(+2) salt)
27115-36-2 (chromium(+3) salt)
InChI=1/CH2O2/c2-1-3/h1H,(H,2,3
Formic acid, puriss., meets analytical specifications of DAC, FCC, 98.0-100%
70179-79-2 (ammonium[4:1] salt)
Formic acid, p.a., ACS reagent, 98.0-100.0%
Formic acid, puriss. p.a., ACS reagent, reag. Ph. Eur., >=98%
63182-21-8 (chromium(+3)-hydrochloride[4:1:1] salt)
IUPAC nameformic acid
SMILESC(=O)O
InchiInChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)
FormulaHCOOH
PubChem ID284
Molweight46.025
LogP-0.27
Atoms5
Bonds4
H-bond Acceptor2
H-bond Donor1
Chemical ClassificationAcids carboxylic acids

mVOC Specific Details

Volatilization
The Henry's Law constant for formic acid is 1.67X10-7 atm-cu m/mole(1). This Henry's Law constant indicates that formic 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 150 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 1100 days(SRC). Formic acid's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). The potential for volatilization of formic acid from dry soil surfaces may exist(SRC) based upon a vapor pressure of 42.6 mm Hg(3).
Literature: (1) Gaffney JS et al; Environ Sci Technol 21: 519-523 (1987) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Daubert TE, Danner RP; Data Compilation Tables of Properties of Pure Compounds. American Institute of Chemical Engineers (1985)
Soil Adsorption
The Koc of formic acid is estimated as 1(SRC), using a log Kow of -0.54(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that formic acid is expected to have very high mobility in soil. The pKa of formic acid is 3.75(4), indicating that this compound will primarily exist in anion form in the environment and anions generally do not adsorb more strongly to 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. 3 (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) Riddick JA et al; Organic Solvents. Techniques of Chemistry 2. 4th ed, New York, NY: Wiley-Interscience p. 360 (1986) (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
42.59 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., p. 4904
MS-Links
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaClostridium Sp.n/aStotzky and Schenk, 1976
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaClostridium Sp.n/an/a


Octanoic Acid

Mass-Spectra

Compound Details

Synonymous names
Caprylsaeure
heptanecarboxylic acid
Kaprylsaeure
capryloate
Octansaeure
Zirconium octanoate
Acidum octanocium
acidum octanoicum
Kyselina kaprylova
octylate
WWZKQHOCKIZLMA-UHFFFAOYSA-N
1-heptanecarboxylate
Acide octanoique
Acido octanoico
n-heptanecarboxylic acid
caprylic acid
octanoic acid
Enantic acid
n-caprylate
n-octanoate
OCA
octoic acid
Octylic acid
1-heptanecarboxylic acid
7-carboxyheptyl
n-octoate
n-octylate
Octic acid
0ctanoic acid
AC1Q2VVU
Caprylic/Capric Acid Blend
Octanoic acid, analytical standard
ACMC-1BTHQ
n-caprylic acid
n-octanoic acid
n-octylic acid
n-Octoic acid
1-octanoic acid
Acid C8
Heptane-1-carboxylic acid
Kyselina kaprylova [Czech]
SCHEMBL3933
AC1L193V
Acide octanoique [French]
Acido octanoico [Spanish]
Acidum octanocium [Latin]
GTPL4585
KSC174S6D
M789
C8H16O2
Caprylic acid (natural)
Hexacid 898
neo-fat 8
Neo-Fat 8S
NSC5024
C-8 acid
C8:0
Caprylic Acid 657
CTK0H4961
Emery 657
HMDB00482
HSDB 821
Kortacid 0899
O0027
OBL58JN025
OCTANOIC ACID (CAPRYLIC ACID)
Octanoic acid (mixed isomers)
Octanoic acid (USAN)
QSPL 011
QSPL 184
WLN: QV7
Caprylic acid (NF)
CHEMBL324846
DB04519
LS-691
NE10316
Octanoic acid, >=98%
Octanoic acid, >=99%
Prifac 2901
bmse000502
C06423
Caprylic acid, European Pharmacopoeia (EP) Reference Standard
CCRIS 4689
D05220
HMS2270A23
UNII-OBL58JN025
AN-1411
DTXSID3021645
LP078155
LP097945
NSC 5024
NSC-5024
Octanoic acid (USAN/INN)
Octanoic acid [USAN:INN]
SBB060020
STL282742
UNII-DI775RT244 component WWZKQHOCKIZLMA-UHFFFAOYSA-N
Caprylic acid, United States Pharmacopeia (USP) Reference Standard
CHEBI:28837
DSSTox_CID_1645
Lunac 8-95
Lunac 8-98
Octanoic acid, certified reference material, TraceCERT(R)
ZINC1530416
ANW-18188
DSSTox_GSID_21645
DSSTox_RID_76259
Fatty acids, C6-1O
LMFA01010008
MFCD00004429
AI3-04162
NCIOpen2_002902
NCIOpen2_009358
Octanoic acid, >=96.0%
RTR-003747
ST51046283
TR-003747
AKOS000118802
I04-1204
J-005040
Octanoic acid, >=98%, FG
BRN 1747180
Fatty acids, C6-10
FEMA No. 2799
FT-0660765
MLS002415762
SMR001252279
C8:0 (Lipid numbers)
CH3-[CH2]6-COOH
Z955123584
Tox21_111045
Tox21_201279
Tox21_300345
124-07-2
Octanoic acid, natural, >=98%, FG
Octanoic acid, zirconium salt (1:?)
Caprylic Acid (Octanoic Acid), pharmaceutical secondary standard; traceable to USP and PhEur
MCULE-5193957469
NCGC00090957-01
NCGC00090957-02
NCGC00090957-03
NCGC00090957-04
NCGC00254446-01
NCGC00258831-01
Octanoic acid, for synthesis, 99.5%
CAS-124-07-2
EINECS 204-677-5
EINECS 242-197-8
EINECS 273-085-7
68937-74-6
597-EP2269988A2
597-EP2270008A1
597-EP2275413A1
597-EP2287156A1
597-EP2292617A1
597-EP2298780A1
597-EP2301940A1
597-EP2305689A1
597-EP2311807A1
597-EP2311824A1
597-EP2374787A1
SR-01000865607
MolPort-001-792-057
124-07-2 (Parent)
1984-06-1 (hydrochloride salt)
6535-19-9 (unspecified manganese salt)
764-71-6 (potassium salt)
146488-EP2280007A1
146488-EP2292597A1
SR-01000865607-2
18312-04-4 (unspecified zirconium salt)
557-09-5 (zinc salt)
5972-76-9 (ammonium salt)
6028-57-5 (aluminum salt)
20195-23-7 (unspecified chromium salt)
2191-10-8 (cadmium salt)
4696-54-2 (barium salt)
6107-56-8 (calcium salt)
6535-20-2 (unspecified iron salt)
6700-85-2 (cobalt salt)
20543-04-8 (unspecified copper salt)
7435-02-1 (unspecified Ce salt)
15696-43-2 (unspecified lead salt)
16577-52-9 (lithium salt)
4-02-00-00982 (Beilstein Handbook Reference)
5206-47-3 (zirconium(+4) salt)
6427-90-3 (chromium(+2) salt)
3890-89-9 (copper(+2) salt)
4995-91-9 (nickel(+2) salt)
3130-28-7 (iron(+3) salt)
7319-86-0 (lead(+2) salt)
1912-83-0 (tin(+2) salt)
60903-69-7 (La(+3) salt)
67816-08-4 (Ir(+3) salt)
68957-64-2 (Ru(+3) salt)
43FDA9D7-2300-41E7-A373-A34F25B81553
IUPAC nameoctanoic acid
SMILESCCCCCCCC(=O)O
InchiInChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)
FormulaC8H16O2
PubChem ID379
Molweight144.214
LogP2.7
Atoms26
Bonds25
H-bond Acceptor2
H-bond Donor1
Chemical ClassificationAcids carboxylic acids

mVOC Specific Details

Volatilization
A pKa of 4.89(1) indicates octanoic acid will exist almost entirely in the anion form at pH values of 5 to 9 and therefore volatilization from water surfaces and moist soil is not expected to be an important fate process(2). Octanoic acid is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 3.71X10-3 mm Hg(3).
Literature: (1) Dean JA; Handbook of Organic Chemistry, NY, NY: McGraw-Hill, Inc p. 8-45 (1987) (2) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000) (3) Daubert TE, Danner RP; Physical and thermodynamic properties of pure chemicals: data compilation. Design Inst Phys Prop Data, Amer Inst Chem Eng., Washington, DC: Taylor & Francis, Vol 4 (1995)
Soil Adsorption
The Koc of undissociated octanoic acid is estimated as 1,100 for the free acid(SRC), using a log Kow of 3.05(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that undissociated octanoic acid is expected to have low mobility in soil. The pKa of octanoic acid is 4.89(4), indicating that this compound will exist almost entirely in the anion form in the environment and anions generally do not adsorb more strongly to soils containing organic carbon and clay than their neutral counterparts(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. 49 (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) Dean JA; Handbook of Organic Chemistry, NY, NY: McGraw-Hill, Inc p. 8-45 (1987) (5) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000)
Vapor Pressure
PressureReference
3.71X10-3 mm Hg at 25 deg CDaubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaAzospirillum Brasilense Cdpromotion of performance of Chlorella sorokiniana Shihculture collection DSMZ 1843Amavizca et al. 2017
BacteriaBacillus Pumilus ES4promotion of performance of Chlorella sorokiniana ShihAmavizca et al. 2017
BacteriaEscherichia Coli DH5apromotion of performance of Chlorella sorokiniana ShihAmavizca et al. 2017
FungiGanoderma Lucidumnasaprophytic on deciduous treesZiegenbein et al., 2006
FungiSpongiporus Leucomallellusnasaprophytic mostly on wet, old pinesZiegenbein et al., 2006
BacteriaLactobacillus Casei NCIB 8010n/aTracey and Britz, 1989
BacteriaLactobacillus Plantarum NCIB 6376n/aTracey and Britz, 1989
BacteriaLactococcus Lactis DSM 20202n/aTracey and Britz, 1989
BacteriaLeuconostoc Cremoris DSM 20346n/aTracey and Britz, 1989
BacteriaLeuconostoc Dextranicum DSM 20484n/aTracey and Britz, 1989
BacteriaLeuconostoc Mesenteroides DSM 20343n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos B66n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 19n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 30n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 36n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 37Dn/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 7Bn/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos DSM 20252n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos DSM 20255n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos DSM 20257n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos Lc5xn/aTracey and Britz, 1989
BacteriaLeuconostoc Paramesenteroides DSM 20288n/aTracey and Britz, 1989
BacteriaPediococcus Damnosus DSM 20331n/aTracey and Britz, 1989
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaAzospirillum Brasilense CdTSASPME-GCno
BacteriaBacillus Pumilus ES4TSASPME-GCno
BacteriaEscherichia Coli DH5aTSASPME-GCno
FungiGanoderma LucidumnaGC/MSNo
FungiSpongiporus LeucomallellusnaGC/MSNo
BacteriaLactobacillus Casei NCIB 8010n/an/a
BacteriaLactobacillus Plantarum NCIB 6376n/an/a
BacteriaLactococcus Lactis DSM 20202n/an/a
BacteriaLeuconostoc Cremoris DSM 20346n/an/a
BacteriaLeuconostoc Dextranicum DSM 20484n/an/a
BacteriaLeuconostoc Mesenteroides DSM 20343n/an/a
BacteriaLeuconostoc Oenos B66n/an/a
BacteriaLeuconostoc Oenos 19n/an/a
BacteriaLeuconostoc Oenos 30n/an/a
BacteriaLeuconostoc Oenos 36n/an/a
BacteriaLeuconostoc Oenos 37Dn/an/a
BacteriaLeuconostoc Oenos 7Bn/an/a
BacteriaLeuconostoc Oenos DSM 20252n/an/a
BacteriaLeuconostoc Oenos DSM 20255n/an/a
BacteriaLeuconostoc Oenos DSM 20257n/an/a
BacteriaLeuconostoc Oenos Lc5xn/an/a
BacteriaLeuconostoc Paramesenteroides DSM 20288n/an/a
BacteriaPediococcus Damnosus DSM 20331n/an/a


4-methylsulfanyl-2-oxobutanoic Acid

Compound Details

Synonymous names
ketomethiobutyrate
ketomethiobutyric acid
alpha-Ketomethionine
alpha-Oxomethionine
SXFSQZDSUWACKX-UHFFFAOYSA-N
2-ketomethiobutyrate
alpha-Keto-gamma-methiolbutyrate
KMTB
2-Ketothiomethylbutyric acid
KMT
keto-4-methylthiobutyrate
alpha-Oxo-gamma-methylthiobutyric acid
2-oxomethionine
AC1Q5RHU
gamma-Methiol-keto-butyric acid
S-Methyl-alpha-ketobutyric acid
AC1L19BD
4-Methylmercapto-2-oxobutyrate
2-keto-4-methylthiobutyrate
4-methylthio-2-oxobutanoate
4-methylthio-2-ketobutyrate
4-methylthio-2-ketobutanoate
2-oxo-4-methylthiobutanoate
2-Keto-4-thiomethylbutyrate
4-methylsulfanyl-2-oxobutanoic acid
4-methylthio-2-oxobutyrate
4-Methylmercapto-2-oxobutyric acid
4-methylsulfanyl-2-oxo-butanoicacid
2-Keto-4-methylthiobutanoic acid
4-Methylthio-2-ketobutyric acid
4-Methylthio-2-oxobutanoic acid
CTK5A8242
2-keto-4-methylthiobutyric acid
2-Oxo-4-thiomethylbutyric acid
2-oxo-4-methylthiobutanoic acid
HMDB01553
DB02238
SCHEMBL126896
BDBM154571
C01180
4-methylthio-2-ketobutanoic acid;alpha-Keto-methiolbutyric acid
4-methylsulfanyl-2-oxo-butanoic acid
OR166465
CHEMBL1233860
2-oxo-4-methylthio-butanoic acid
CHEBI:33574
ZINC1532883
DTXSID50207027
LMFA01060170
4-(Methylsulfanyl)-2-oxobutanoic acid
4-(Methylthio)-2-oxobutyric acid
4-(Methylthio)-2-oxobutanoic acid
AKOS006222790
2-oxo-4-(methylthio)butyric acid
4-(Methylsulfanyl)-2-oxobutanoic acid #
4-Methylthio 2-oxobutyric acid (MTOB)
286060413U
4-(methyl thio)-2-oxobutyric acid
4-(methylthio)-2-oxo-butanoic acid
Butanoic acid, 4-methylthio-2-oxo-
583-92-6
UNII-286060413U
Butanoic acid,4-(methylthio)-2-oxo-
Butanoic acid, 4-(methylthio)-2-oxo-
Butyric acid, 4-(methylthio)-2-oxo-
BDBE5218-EF11-4F3E-94DD-6891BAC49A24
IUPAC name4-methylsulfanyl-2-oxobutanoic acid
SMILESCSCCC(=O)C(=O)O
InchiInChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)
FormulaC5H8O3S
PubChem ID473
Molweight148.18
LogP1.12
Atoms17
Bonds16
H-bond Acceptor3
H-bond Donor1
Chemical ClassificationAcids Ketones Sulfides carboxylic acids thioethers sulfur compounds

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaLactobacillus Lactisn/aSchulz and Dickschat, 2007
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaLactobacillus Lactisn/an/a


3-methylsulfanylpropanoic Acid

Mass-Spectra

Compound Details

Synonymous names
CAOMCZAIALVUPA-UHFFFAOYSA-N
3-methylthiopropionate
3-methylsulfanylpropanoic acid
3-Methylmercaptopropionic Acid
4-Thiapentanoate
3-methylthiopropionic acid
3-Methylsulfanyl-Propionic Acid
AC1Q4HDY
4-Thiapentanoic acid
3-(methylsulfanyl)propanoate
3-methyl-thiopropionic acid
3(methylthio)propanoic acid
AC1L19IM
3-(methylthio)propionate
3-(methylthio)propanoate
AC1Q5WG3
3-(Methylmercapto)propionic Acid
3-(Methylsulfanyl)propanoic acid
KSC498A3D
3-(Methylthio)propionic acid
3-(Methylthio)propanoic acid
3-(Methylsulfanyl)propanoic acid #
M0811
HMDB01527
F523ALI47D
CTK3J8031
VZ26103
SCHEMBL342851
CHEMBL116212
ACMC-209nn8
CHEBI:1438
UNII-F523ALI47D
C08276
CS-6296
OR021638
ZINC1531044
3-(methyl-sulfanyl)-propanoic acid
AN-47076
TL8004599
SC-96567
GEO-01970
ANW-34914
LMFA01130006
T5887708
MFCD00059635
Propanoic acid,3-(methylthio)-
RT-004192
Propanoic acid 3-(methylthio)-
HY-101401
AKOS000202219
Z54719251
FT-0613814
Propanoic acid, 3-(methylthio)-
Propionic acid, 3-(methylthio)-
646-01-5
MCULE-9550032941
EINECS 211-460-9
MolPort-001-794-407
IUPAC name3-methylsulfanylpropanoic acid
SMILESCSCCC(=O)O
InchiInChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)
FormulaC4H8O2S
PubChem ID563
Molweight120.17
LogP0.83
Atoms15
Bonds14
H-bond Acceptor2
H-bond Donor1
Chemical ClassificationAcids Sulfides carboxylic acids thioethers

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaLactobacillus Brevisn/aSchulz and Dickschat, 2007
BacteriaLactobacillus Hilgardiin/aSchulz and Dickschat, 2007
BacteriaLactobacillus Plantarumn/aSchulz and Dickschat, 2007
BacteriaOenococcus Oenin/aSchulz and Dickschat, 2007
BacteriaStaphylococcus Xylosusn/aSchulz and Dickschat, 2007
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaLactobacillus Brevisn/an/a
BacteriaLactobacillus Hilgardiin/an/a
BacteriaLactobacillus Plantarumn/an/a
BacteriaOenococcus Oenin/an/a
BacteriaStaphylococcus Xylosusn/an/a


Hexadecanoic Acid

Mass-Spectra

Compound Details

Synonymous names
pentadecanecarboxylate
Pentadecanecarboxylic acid
Palmitinsaeure
Palmiticacid
Hexadecoate
Palmitinate
palmitoate
Calcium palmitate
Hexadecanoic acid
Hydrofol
IPCSVZSSVZVIGE-UHFFFAOYSA-N
palmitate
hexadecoic acid
Hexadecylic acid
hexaectylic acid
Palmitinic acid
1-Pentadecanecarboxylic acid
Hexadecanoic acid anion
Hexadecanoic acid Palmitic acid
n-hexadecoate
palmitic acid
palmitoic acid
1-hexyldecanoate
Cetylic acid
FAT
palmic acid
Palmitic acid_RaGuSa
PLM
Fatty acid pathway
n-Hexadecanoic acid
Palmitic acid_jeyam
2hmb
2hnx
n-Hexadecoic acid
Palmitic acid, analytical standard
1-Hexyldecanoic Acid
ACMC-1ASQF
3v2q
AC1L1AH2
Palmitic acid, pure
Edenor C16
SCHEMBL6177
1b56
GTPL1055
I728
KSC270O2R
Palmitic acid 95%
C16 fatty acid
CHEMBL82293
Emersol 140
Emersol 143
Industrene 4516
NSC5030
Palmitic acid (natural)
Pristerene 4934
Univol U332
CTK1H0728
HMDB00220
Hystrene 8016
Hystrene 9016
Kortacid 1695
Kortacid 1698
Lunac P 95KC
N2456
P0002
P1145
QSPL 166
DB03796
Glycon P-45
Hexadecanoic acid (9CI)
Lunac P 95
Lunac P 98
P5585_SIGMA
PA 900
Palmitic acid (NF)
Palmitic acid, >=99%
Prifac 2960
Prifrac 2960
RP29137
2V16EO95H1
bmse000590
C00249
C16:0
CCRIS 5443
D05341
HMS3649N08
HSDB 5001
Hydrofol Acid 1690
Loxiol EP 278
Palmitic acid, European Pharmacopoeia (EP) Reference Standard
WLN: QV15
BBL011563
DNC005038
DTXSID2021602
FA 1695
LP002534
LS-2331
NSC 5030
NSC-5030
Palmitic acid [USAN:NF]
SBB017229
ST023798
STL146733
CHEBI:15756
DSSTox_CID_1602
Palmitic acid, certified reference material, TraceCERT(R)
Palmitic acid, pharmaceutical secondary standard; traceable to USP and PhEur
Palmitic acid, United States Pharmacopeia (USP) Reference Standard
UNII-2V16EO95H1
ZINC6072466
AB1002597
AK-48351
AN-23574
ANW-13574
DSSTox_GSID_21602
Palmitic acid, BioXtra, >=99%
SC-81752
(C14-C18)Alkylcarboxylic acid
BB_SC-9400
BDBM50152850
DSSTox_RID_76229
LMFA01010001
MFCD00002747
AI3-01594
RTC-060456
SEL10404124
ST24025707
TC-060456
AKOS005720983
BB_SC-09400
Epitope ID:141181
Palmitic acid (7CI,8CI)
S04-0102
BRN 0607489
FEMA No. 2832
FT-0626965
(C14-C18) Alkylcarboxylic acid
57-10-3
Palmitic acid, Grade II, ~95%
Z955123552
Fatty acids, C14-18
Tox21_112105
Tox21_201671
Tox21_302966
C16:0 (Lipid numbers)
CH3-[CH2]14-COOH
CAS-57-10-3
Palmitic acid, natural, 98%, FG
8045-38-3
MCULE-1361949901
NCGC00164358-01
NCGC00164358-02
NCGC00164358-03
NCGC00256424-01
NCGC00259220-01
Palmitic acid, >=95%, FCC, FG
Palmitic acid, for synthesis, 98.0%
Sodium Palmitate, Palmitic acid sodium salt, Sodium hexadecanoate, Sodium pentadecanecarboxylate, HSDB 759
EINECS 200-312-9
EINECS 266-926-4
Palmitic acid, >=98% palmitic acid basis (GC)
Palmitic acid, 95% 500g
60605-23-4
66321-94-6
67701-02-4
Palmitic acid, SAJ first grade, >=95.0%
Palmitic acid, Vetec(TM) reagent grade, 98%
SDA 17-005-00
SR-01000944716
Tox21_112105_1
116860-99-2
212625-86-0
MolPort-001-780-241
Palmitic acid, purum, >=98.0% (GC)
SR-01000944716-1
Light end (C14-C18) saturated fatty acid fraction from tallow fatty acids
4-02-00-01157 (Beilstein Handbook Reference)
BA71C79B-C9B1-451A-A5BE-B480B5CC7D0C
IUPAC namehexadecanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)O
InchiInChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)
FormulaC16H32O2
PubChem ID985
Molweight256.43
LogP6.26
Atoms50
Bonds49
H-bond Acceptor2
H-bond Donor1
Chemical ClassificationAcids carboxylic acids

mVOC Specific Details

Volatilization
An estimated pKa of 4.7(1) for palmitic acid indicates palmitic 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). Palmitic acid is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 3.8X10-7 mm Hg(3).
Literature: (1) SPARC; pKa/property server. Ver 3. Jan, 2006. Available at http://ibmlc2.chem.uga.edu/sparc/ as of Mar 7, 2008. (2) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000) (3) Daubert TE, Danner RP; Physical & Thermodynamic Properties of Pure Chemicals 4 NY: Hemisphere Pub Corp (1989)
Soil Adsorption
The Koc of undissociated palmitic acid is estimated as 189,000(SRC), using a log Kow of 7.17(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that undissociated palmitic acid is expected to be immobile in soil. The estimated pKa of palmitic acid is 4.7(4), indicating that this compound will exist almost entirely in the anion form in the environment and anions generally do not adsorb more strongly to soils containing organic carbon and clay than their neutral counterparts(5).
Literature: (1) Sangster J; LOGKOW Databank. Sangster Res Lab Montreal Quebec, Canada (1994) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 17-28 (1983) (4) SPARC; pKa/property server. Ver 3. Jan, 2006. Available at http://ibmlc2.chem.uga.edu/sparc/ as of Mar 7, 2008. (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
3.8X10-7 mm Hg at 25 deg CDaubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaBacteroides Fragilis ATCC 25285n/aBrondz and Olsen, 1991
BacteriaBacteroides Gracilis CCUG 13143 (ATCC 33236)n/aBrondz and Olsen, 1991
BacteriaBacteroides Ureolyticus CCUG 7319 (ATCC 33387)n/aBrondz and Olsen, 1991
BacteriaCampylobacter Fetus Subsp. Venerealis CCUG 538 (ATCC 19438)n/aBrondz and Olsen, 1991
BacteriaMarine Streptomycete (isolate B6007)n/aStritzke et al., 2004
BacteriaPorphyromonas Endodontalis HG 181 (H 11a-e)n/aBrondz and Olsen, 1991
BacteriaPorphyromonas Endodontalis HG 182 (BN 11a-f)n/aBrondz and Olsen, 1991
BacteriaPorphyromonas Endodontalis HG 370 (ATCC 35406)n/aBrondz and Olsen, 1991
BacteriaPorphyromonas Endodontalis HG 412n/aBrondz and Olsen, 1991
BacteriaPrevotella Buccae ATCC 33574n/aBrondz and Olsen, 1991
BacteriaPrevotella Buccae ES12-Bn/aBrondz and Olsen, 1991
BacteriaPrevotella Buccae ES17-1n/aBrondz and Olsen, 1991
BacteriaPrevotella Buccae ES9-1n/aBrondz and Olsen, 1991
BacteriaPrevotella Disiens DSM 20516n/aBrondz and Olsen, 1991
BacteriaPrevotella Heparinolyticus ATCC 35895n/aBrondz and Olsen, 1991
BacteriaPrevotella Oralis ES14B-3An/aBrondz and Olsen, 1991
BacteriaPrevotella Oralis ES15-2n/aBrondz and Olsen, 1991
BacteriaPrevotella Oralis ES4-Bn/aBrondz and Olsen, 1991
BacteriaPrevotella Oris ATCC 33573n/aBrondz and Olsen, 1991
BacteriaPrevotella Oris ES14B-3An/aBrondz and Olsen, 1991
BacteriaPrevotella Oris ES9-3n/aBrondz and Olsen, 1991
BacteriaPrevotella Oris RPGn/aBrondz and Olsen, 1991
BacteriaPrevotella Veroralis ATCC 33779n/aBrondz and Olsen, 1991
BacteriaPseudomonas Simiae AUnarhizosphere of a soybean field in the province of Rajasthan, IndiaVaishnav et al., 2016
BacteriaWolinella Curva CCUG 13146 (ATCC 35224)n/aBrondz and Olsen, 1991
BacteriaWolinella Recta FDC 371 (ATCC 33238)n/aBrondz and Olsen, 1991
BacteriaWolinella Succinogenes CCUG 12550 (ATCC 29543)n/aBrondz and Olsen, 1991
FungiLentinula EdodesnanaÇağlarırmak et al., 2007
FungiPleurotus Sajor-cajunanaÇağlarırmak et al., 2007
FungiXylaria Sp.naHaematoxylon brasiletto, Morelos, MexicoSánchez-Ortiz et al., 2016
BacteriaBacillus Strain D13antibacterialsoil Malaysia and Tibet, China General Microbial culture center CGMCCXie et al. 2016
FungiPleurotus CystidiosusnanaUsami et al., 2014
FungiPleurotus Eryngii Var. TuoliensisnanaUsami et al., 2014
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaBacteroides Fragilis ATCC 25285n/an/a
BacteriaBacteroides Gracilis CCUG 13143 (ATCC 33236)n/an/a
BacteriaBacteroides Ureolyticus CCUG 7319 (ATCC 33387)n/an/a
BacteriaCampylobacter Fetus Subsp. Venerealis CCUG 538 (ATCC 19438)n/an/a
BacteriaMarine Streptomycete (isolate B6007)n/an/a
BacteriaPorphyromonas Endodontalis HG 181 (H 11a-e)n/an/a
BacteriaPorphyromonas Endodontalis HG 182 (BN 11a-f)n/an/a
BacteriaPorphyromonas Endodontalis HG 370 (ATCC 35406)n/an/a
BacteriaPorphyromonas Endodontalis HG 412n/an/a
BacteriaPrevotella Buccae ATCC 33574n/an/a
BacteriaPrevotella Buccae ES12-Bn/an/a
BacteriaPrevotella Buccae ES17-1n/an/a
BacteriaPrevotella Buccae ES9-1n/an/a
BacteriaPrevotella Disiens DSM 20516n/an/a
BacteriaPrevotella Heparinolyticus ATCC 35895n/an/a
BacteriaPrevotella Oralis ES14B-3An/an/a
BacteriaPrevotella Oralis ES15-2n/an/a
BacteriaPrevotella Oralis ES4-Bn/an/a
BacteriaPrevotella Oris ATCC 33573n/an/a
BacteriaPrevotella Oris ES14B-3An/an/a
BacteriaPrevotella Oris ES9-3n/an/a
BacteriaPrevotella Oris RPGn/an/a
BacteriaPrevotella Veroralis ATCC 33779n/an/a
BacteriaPseudomonas Simiae AUNutrient broth; King's B agarGC/MSNo
BacteriaWolinella Curva CCUG 13146 (ATCC 35224)n/an/a
BacteriaWolinella Recta FDC 371 (ATCC 33238)n/an/a
BacteriaWolinella Succinogenes CCUG 12550 (ATCC 29543)n/an/a
FungiLentinula EdodesnaGC/MSNo
FungiPleurotus Sajor-cajunaGC/MSNo
FungiXylaria Sp.PDA mediumSPME-GC/MSYes
BacteriaBacillus Strain D13LBSPME-GC-MSyes
FungiPleurotus CystidiosusnaGC/MS, GC-O, AEDANo
FungiPleurotus Eryngii Var. TuoliensisnaGC/MS, GC-O, AEDANo


2-oxo-3-phenylpropanoic Acid

Compound Details

Synonymous names
Phenylbrenztraubensaeure
Phenylpyroracemate
alpha-Ketohydrocinnamate
phenylpyruvate
Phenylpyroracemic acid
keto-phenylpyruvate
alpha-ketohydrocinnamic acid
beta-Phenylpyruvate
phenylpyruvic acid
BTNMPGBKDVTSJY-UHFFFAOYSA-N
b-Phenylpyruvate
keto-phenylpyruvic acid
alpha-oxo-benzenepropanoic acid
beta-Phenylpyruvic acid
b-phenylpyruvic acid
PPY
Phenylpyruvic acid, analytical standard
Phenyl pyruvic acid
alpha-Keto-DL-phenylalanine
4kif
1PY
AC1Q5BXH
PHENYLPYRUVIC ACID, REAG
3-Phenylpyruvic acid
AC1Q71MR
AC1L1AI2
Benzenepropanoic acid, alpha-oxo-
.beta.-Phenylpyruvic acid
7828AA
3-phenyl-2-oxopropanoate
SCHEMBL43235
Phenylpyruvic acid, 98%
P0154
Pyruvic acid, phenyl-
HMDB00205
CTK3I9730
3-Phenyl-2-oxopropanoic acid
2-OXO-3-PHENYLPROPIONIC ACID
2-Oxo-3-phenylpropanoic acid
ACMC-209dd9
DB03884
ZINC901485
2-Oxo-3-phenylpropanic acid
X7CO62M413
C00166
OR001907
Jsp003068
OR225856
DTXSID1042281
CHEMBL1162488
SBB012361
ST068813
CHEBI:30851
UNII-X7CO62M413
DSSTox_GSID_42281
GEO-02572
ANW-21595
AN-44056
SC-18873
AK-90109
AJ-24364
2-oxo-3-phenyl-propionic acid
2-oxo-3-phenyl-propanoic acid
DSSTox_RID_79988
MFCD00002589
Benzenepropanoic acid, .alpha.-oxo-
DSSTox_CID_22281
TR-033542
AC-116009
RTR-033542
KB-204474
I01-8172
Q-201562
S02-0190
AKOS000161798
FT-0631855
EN300-49247
Tox21_301362
Z1270443861
I14-100923
156-06-9
MCULE-9935480822
NCGC00255726-01
EINECS 205-847-1
CAS-156-06-9
MolPort-001-780-024
114-76-1 (hydrochloride salt)
Phenylpyruvic acid, purum, >=98.0% (T)
51828-93-4 (calcium salt)
7D5F143E-52E8-4FBB-87F1-0D4F96B4CA60
IUPAC name2-oxo-3-phenylpropanoic acid
SMILESC1=CC=C(C=C1)CC(=O)C(=O)O
InchiInChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)
FormulaC9H8O3
PubChem ID997
Molweight164.16
LogP1.9
Atoms20
Bonds20
H-bond Acceptor3
H-bond Donor1
Chemical ClassificationBenzenoids Acids Ketones phenylpropanoids carboxylic acids

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaLactobacillus Plantarumn/aSchulz and Dickschat, 2007
BacteriaLactococcus Sp.n/aSchulz and Dickschat, 2007
FungiBjerkandera Adustan/aSchulz and Dickschat, 2007
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaLactobacillus Plantarumn/an/a
BacteriaLactococcus Sp.n/an/a
FungiBjerkandera Adustan/an/a


2-phenylacetic Acid

Mass-Spectra

Compound Details

Synonymous names
Phenylacetic acid_GurudeebanSatyavani
Benzeneacetate
Phenylethanoate
Benzylcarboxylic acid
phenylacetate
Benzeneacetiic acid
Kyselina fenyloctova
omega-Phenylacetate
Phenylethanoic acid
Benzenacetic acid
Benzeneacetic acid
Benzylformic acid
PHENYLACETIC ACID
Phenyllacetic acid
WLJVXDMOQOGPHL-UHFFFAOYSA-N
w-Phenylacetate
alpha-Toluate
omega-Phenylacetic acid
Phenylacetic acid, analytical standard
a-Toluate
organic white solid
PHENYL ACETIC ACID
PHENYL-ACETIC ACID
Phenylacetate, XIX
w-Phenylacetic acid
alpha-Toluic acid
2-Phenylacetic acid
a-Toluic acid
METHYL, CARBOXYPHENYL-
AC1L1AI8
Kyselina fenyloctova [Czech]
CHEMBL1044
Phenylacetic acid (natural)
Phenylacetic acid, plant cell culture tested
SCHEMBL1459
.omega.-Phenylacetic acid
2-phenyl-acetic acid
AC1Q74Z6
Acetic acid, phenyl-
BDBM16419
CTK0H5030
ER5I1W795A
HMDB00209
Phenylacetic acid, 99%
.alpha.-Toluic acid
DB09269
bmse000220
C07086
HSDB 5010
UNII-ER5I1W795A
ZINC388462
BT000138
DL-0063
DTXSID2021656
LS-3041
NSC125718
NSC139637
OR195993
OR200640
OR288299
Phenylacetic acid, natural, >=99%
SBB058199
STK297835
CHEBI:30745
DSSTox_CID_1656
AB1003238
AJ-20636
AN-24656
AN-43174
BP-11383
DSSTox_GSID_21656
Tropicamide Related Compound D, United States Pharmacopeia (USP) Reference Standard
DSSTox_RID_76268
MFCD00004313
MFCD00037803
AI3-08920
DB-003759
NSC 125718
NSC-125718
NSC-139637
RTC-020466
ST45061317
AKOS000291351
Epitope ID:116202
I14-7335
BRN 1099647
FEMA No. 2878
FT-0660048
PHENYL(ACETIC ACID-1-13C)
Phenylacetic acid, natural, >=99%, FG
NCI60_000596
NCI60_002571
Tox21_113042
Tox21_200533
103-82-2
Phenylacetic acid, >=99%, FCC, FG
MCULE-6701370784
NCGC00159477-02
NCGC00159477-03
NCGC00159477-05
NCGC00258087-01
CAS-103-82-2
EINECS 203-148-6
Tox21_113042_1
MolPort-001-002-105
114-70-5 (hydrochloride salt)
Tropicamide impurity D (Phenylacetic acid - Drug Precursor), European Pharmacopoeia (EP) Reference Standard
28028-EP2269988A2
28028-EP2270006A1
28028-EP2270008A1
28028-EP2272839A1
28028-EP2272840A1
28028-EP2275403A1
28028-EP2275413A1
28028-EP2287156A1
28028-EP2292617A1
28028-EP2295433A2
28028-EP2301940A1
28028-EP2305250A1
28028-EP2305260A1
28028-EP2305658A1
28028-EP2308833A2
28028-EP2308848A1
28028-EP2311807A1
28028-EP2311809A1
28028-EP2311825A1
28028-EP2314588A1
79377-EP2298766A1
79377-EP2305695A2
79377-EP2305696A2
79377-EP2305697A2
79377-EP2305698A2
7188-16-1 (ammonium salt)
13005-36-2 (potassium salt)
52009-49-1 (calcium salt)
4-09-00-01614 (Beilstein Handbook Reference)
8727557E-AA75-49E9-8E5A-7A2412D71888
InChI=1/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10
IUPAC name2-phenylacetic acid
SMILESC1=CC=C(C=C1)CC(=O)O
InchiInChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)
FormulaC8H8O2
PubChem ID999
Molweight136.15
LogP1.61
Atoms18
Bonds18
H-bond Acceptor2
H-bond Donor1
Chemical ClassificationBenzenoids Acids carboxylic acids

mVOC Specific Details

Volatilization
A pKa of 4.31(1) indicates phenylacetic acid will exist almost entirely in the anion form at pH values of 5 to 9(2) and therefore volatilization from water surfaces is not expected to be an important fate process. Phenylacetic acid is not expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(3).
Literature: (1) Dean JA; Lange's Handbook of Chemistry 13th ed NY, NY: McGraw-Hill, Inc p. 5-53 (1985) (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) Perry RH, Green D; Perry's Chemical Engineer's Handbook 6th ed NY, NY: McGraw-Hill, Inc p. 3-59 (1984)
Soil Adsorption
Koc values of 31, 26, and 28 were experimentally determined for phenylacetic acid in three specific soils: a Podzol (pH = 2.8, sand = 89.2%, silt = 8.2%, and clay = 2.6%), an alfisol (pH = 6.7, sand = 69.7%, silt = 14.4%, and clay = 15.9%) and sediment from Lake Constance (pH = 7.1, sand = 5.5%, silt = 58.8%, and clay = 35.7%), respectively(1). According to a recommended classification scheme(2), these Koc values suggest that phenylacetic acid is expected to have very high mobility in soil(SRC). The pKa of phenylacetic acid is 4.31(3), 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(4).
Literature: (1) von Oepen B et al; Chemosphere 22: 285-304 (1991) (2) Swann RL et al; Res Rev 85: 23 (1983) (3) Dean JA; Lange's Handbook of Chemistry 13th ed NY, NY: McGraw-Hill, Inc p. 5-53 (1985) (4) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000)
Vapor Pressure
PressureReference
3.8X10-3 mm Hg at 25 deg C (extrapolated)Perry RH, Green D; Perry's Chemical Engineer's Handbook 6th ed New York, NY: McGraw-Hill, Inc p. 3-59 (1984)
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
Fungi Polyporus SulfureusWu et al. 2005
BacteriaAzoarcus Evansiin/aSchulz and Dickschat, 2007
BacteriaPseudomonas Putidan/aSchulz and Dickschat, 2007
BacteriaStaphylococcus Xylosusn/aSchulz and Dickschat, 2007
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
Fungi Polyporus Sulfureusno
BacteriaAzoarcus Evansiin/an/a
BacteriaPseudomonas Putidan/an/a
BacteriaStaphylococcus Xylosusn/an/a


Phthalic Acid

Mass-Spectra

Compound Details

Synonymous names
BENZENEDICARBOXYLICACID
Naphthalinate
o-Benzenedicarboxylate
PHTHALICACID
Alizarinate
Phthalinate
Naphthalinic acid
o-benzenedicarboxylic acid
o-Carboxybenzoate
o-dicarboxybenzene
Orthophthalic acid
XNGIFLGASWRNHJ-UHFFFAOYSA-N
Acide phtalique
Alizarinic acid
Kyselina ftalova
Phthalinic acid
phthals
Pathalic acid
phthalic acid
o-Carboxybenzoic acid
Pathalc acd
phthalsäure
ortho-phthalic acid
4kww
AC1L1AJQ
AC1Q1HCJ
Phthalate standard for IC
Phthalic acid, analytical standard
o-phthalic acid
1,2-benzenedicarboxylic acid
3,4-benzenedicarboxylic acid
CHEMBL1045
PHTHALIC ACID, ACS
SCHEMBL1808
Sunftal 20
Acide phtalique [French]
Kyselina ftalova [Czech]
s164
ACMC-209qya
NSC5348
6O7F7IX66E
H2983
HMDB02107
P0287
WLN: QVR BVQ
ZINC90750
benzene-1,2-dicarboxylic acid
DB02746
Phthalic acid, ~99%
RP22870
bmse000391
C01606
CCRIS 1446
HMS3039E17
HMS3604J03
HSDB 1339
Phthalic acid, European Pharmacopoeia (EP) Reference Standard
UNII-6O7F7IX66E
AK116685
BBL023724
DTXSID8021484
LS-1890
NSC 5348
NSC-5348
OR025173
OR183112
OR253495
OR331083
SBB058481
STL168879
benzene-1,2-dioic acid
CHEBI:29069
DSSTox_CID_1484
Phthalic acid, United States Pharmacopeia (USP) Reference Standard
AB1002491
AC-14464
AJ-10847
AN-20569
AN-24158
ANW-39200
BP-21159
DSSTox_GSID_21484
KB-59631
SC-67693
SC-74953
BDBM50080272
DSSTox_RID_76178
MFCD00002467
PHTHALIC ACID (CARBOXYL-13C)
AI3-02409
RTR-027988
ST24031536
ST50192167
AKOS000118898
I01-7091
J-523870
Phthalic acid, 99.5%
Phthalic acid, reagent grade, 98%
Z57127456
BRN 0608199
FT-0622644
MLS002152931
SMR001224528
88-99-3
1,2-Propylene glycol, bis(isooctyl phthalate)
Tox21_200915
3B1-008717
F3110-2832
CAS-88-99-3
4401-64-3
MCULE-4747891013
NCGC00090869-01
NCGC00090869-02
NCGC00258469-01
Phthalic acid, ACS reagent, >=99.5%
EINECS 201-873-2
Phthalic acid, SAJ special grade, >=99.0%
Phthalic acid, SAJ first grade, >=99.0%
Phthalic acid, Vetec(TM) reagent grade, 98%
1,2-Benzenedicarboxylic acid, 1-methyl-1,2-ethanediyl diisooctyl ester
MolPort-000-690-820
21176-EP2269988A2
21176-EP2270008A1
21176-EP2275413A1
21176-EP2284165A1
21176-EP2284178A2
21176-EP2284179A2
21176-EP2287156A1
21176-EP2292597A1
21176-EP2292617A1
21176-EP2295406A1
21176-EP2295438A1
21176-EP2298731A1
21176-EP2301924A1
21176-EP2301940A1
21176-EP2305219A1
21176-EP2305248A1
21176-EP2305663A1
21176-EP2305672A1
21176-EP2311807A1
21176-EP2311815A1
21176-EP2311824A1
21176-EP2314295A1
21176-EP2371805A1
21176-EP2374780A1
21176-EP2374781A1
21176-EP2374895A1
AB-131/40237186
827-27-0 (mono-hydrochloride salt)
10197-71-4 (hydrochloride salt)
877-24-7 (mono-potassium salt)
29801-94-3 (potassium salt)
15968-01-1 (di-hydrochloride salt)
4409-98-7 (di-potassium salt)
5793-85-1 (mono-calcium salt)
15656-86-7 (mono-barium salt)
33227-10-0 (mono-Ru salt)
4-09-00-03167 (Beilstein Handbook Reference)
Phthalic acid, ACS, 99.5% min. 100g
Phthalic acid, puriss. p.a., >=99.5% (T)
6838-85-3 (mono-lead(2+) salt)
InChI=1/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12
IUPAC namephthalic acid
SMILESC1=CC=C(C(=C1)C(=O)O)C(=O)O
InchiInChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)
FormulaC6H4(COOH)2
PubChem ID1017
Molweight166.132
LogP1.29
Atoms18
Bonds18
H-bond Acceptor4
H-bond Donor2
Chemical ClassificationBenzenoids Acids carboxylic acids

mVOC Specific Details

Volatilization
The Henry's Law constant for phthalic acid is estimated as 2X10-11 atm-cu m/mole(SRC) derived from its vapor pressure, 6.36X10-7 mm Hg(1), and water solubility, 6965 mg/L(2). This Henry's Law constant indicates that phthalic acid is expected to be essentially nonvolatile from water surfaces(3). Phthalic acid's Henry's Law constant indicates that volatilization from moist soil surfaces will not occur(SRC). Phthalic acid is not expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(1).
Literature: (1) Daubert TE, Danner RP; Physical And Thermodynamic Properties of Pure Chemicals: Data Compilation, Supplement 1 (1991) (2) Yalkowsky SH, He Y; Handbook of Aqueous Solubility Data. CRC Press LLC, Boca Raton, FL. p. 456 (2003) (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 values were determined for an acidic forest soil (Podzol, 4.85% organic carbon, pH 2.8), an agricultural soil (Alfisol, 1.25% organic carbon, pH 6.7) and a sublimnic soil (sediment from Lake Constance, Germany, 1.58% organic carbon, pH 7.1) as 31, 2 and 2, respectively(1). According to a classification scheme(2), these Koc values suggest that phthalic acid is expected to have very high mobility in soil. Phthalic acid adsorbs strongly to aluminum and iron oxides via a surface ligand exchange reaction(3). Adsorptivity is sensitive to pH; for aluminum oxide the fraction absorbed is >0.8 below pH 6 and falls below 0.1 above pH 7.5(3).
Literature: (1) Von Oepen B et al; Chemosphere 22: 285-304 (1991) (2) Swann RL et al; Res Rev 85: 23 (1983) (3) Ainsworth CC et al; pp 125-44 in Sorption and Degradation of Pesticides in Soil Sci Soc Spec Publ 32 (1993)
Vapor Pressure
PressureReference
6.36X10-7 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

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaPseudomonas Putida BP25nablack pepper rootSheoran et al., 2015
BacteriaSerratia Spp. B2675n/aBruce et al., 2004
BacteriaSerratia Spp. B675n/aBruce et al., 2004
FungiLentinula EdodesnanaÇağlarırmak et al., 2007
FungiSaccharomyces Cerevisiae Y1001n/aBruce et al., 2004
N/aMarine Streptomycete (isolate B6007)n/aStritzke et al., 2004
BacteriaPseudomonas Simiae AUnarhizosphere of a soybean field in the province of Rajasthan, IndiaVaishnav et al., 2016
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaPseudomonas Putida BP25Luria Bertani AgarSolvent extraction with hexane, GC/MSNo
BacteriaSerratia Spp. B2675n/an/a
BacteriaSerratia Spp. B675n/an/a
FungiLentinula EdodesnaGC/MSNo
FungiSaccharomyces Cerevisiae Y1001n/an/a
N/aMarine Streptomycete (isolate B6007)n/an/a
BacteriaPseudomonas Simiae AUNutrient broth; King's B agarGC/MSNo


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
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


Butanedioic Acid

Mass-Spectra

Compound Details

Synonymous names
SuccinicAcid(IndustrialGrade&FoodGrade)
ethylenedicarboxylic acid
Bernsteinsaeure
Bernsteinsaure
butanedioicacid
Dihydrofumarate
Ethanedicarboxylic acid
Butandisaeure
ethylenesuccinic acid
Succinellite
acide butanedioique
Dihydrofumaric acid
Katasuccin
Potassium Succinate
Succinicate
Acidum succinicum
Butanedionic acid
Ethylene dicarboxylic acid
KDYFGRWQOYBRFD-UHFFFAOYSA-N
Kyselina jantarova
succinate
Succinicum acidum
Succinicun acidum
Wormwood
acide succinique
Asuccin
butanedioic acid
Butane diacid
Butanedioic acid diammonium salt
Ethylene succinic acid
succ
succinic acid
Wormwood acid
Sal succini
SIN
Amber acid
1cze
AC1L1AQW
Nat.Succinic Acid
Succinic Acid ACS
Bernsteinsaure [German]
Spirit of amber
1,2-Ethanedicarboxylate
4lh2
AB6MNQ6J6L
Acid of amber
CHEMBL576
Salt of amber
Succinic acid, natural
1,2-Ethanedicarboxylic acid
C4H6O4
Kyselina jantarova [Czech]
SUCCINIC ACID, ACS
Succinic acid, FCC
UNII-AB6MNQ6J6L
1,4-Butanedioate
AC1Q757B
Amber acid, Butanedioic acid, Ethylenesuccinic acid
E363
GTPL3637
I847
KSC175Q2B
nchembio856-comp9
succinate, 9
CID1110
WLN: QV2VQ
BDBM26121
CTK0H5820
HMDB00254
HSDB 791
N1941
S0100
Substrate analogue, 11
Succinic acid, 6
Succinic Acid, pharmaceutical secondary standard; traceable to USP
T7308
1,4-Butanedioic acid
DB00139
ethane-1,2-dicarboxylic acid
LS40373
NSC25949
RP19292
S9512_SIGMA
Succinic Acid (SA)
Succinic acid [NF]
bmse000183
bmse000968
Butanedioic acid (9CI)
C00042
HOOC-CH2-CH2-COOH
S3674_SIAL
S7501_SIAL
Succinic acid, 99%
ZINC895030
AK111253
BBL002473
BT000116
DAP000545
DTXSID6023602
NSC106449
OR036689
OR200721
OR200722
OR200723
OR290683
SBB040562
STK387105
Succinic acid (8CI)
14078_FLUKA
14079_FLUKA
14079_SIAL
ACMC-20995h
CHEBI:15741
DSSTox_CID_3602
nchembio.186-comp50
nchembio.198-comp17
nchembio.266-comp26
Succinic acid, certified reference material, TraceCERT(R)
Succinic acid, United States Pharmacopeia (USP) Reference Standard
W502707_ALDRICH
W502715_ALDRICH
4CN-0813
AJ-24134
AN-22587
ANW-16131
BP-21128
DSSTox_GSID_23602
KB-60642
NSC-25949
SC-47173
TRA0035567
398055_SIAL
A 12084
DSSTox_RID_77102
LMFA01170043
AI3-06297
LS-147378
NSC 106449
NSC-106449
RTR-002122
ST24031670
ST50213944
TR-002122
AKOS000118899
I04-1083
J-002386
Z57127453
BRN 1754069
ETHYL, 1,2-DICARBOXY-
FT-0652509
Succinic acid, BioXtra, >=99.0%
Tox21_111612
Tox21_201918
Tox21_303247
110-15-6
F2191-0239
nchembio.2007.47-comp2
Succinic acid, BioReagent, suitable for cell culture, suitable for insect cell culture
6283-68-7
MCULE-5889111640
NCGC00159372-02
NCGC00159372-03
NCGC00159372-04
NCGC00159372-05
NCGC00257092-01
NCGC00259467-01
Succinic acid, >=99%, FCC, FG
Succinic acid, ACS reagent, >=99.0%
1,4-BUTANEDIOIC ACID (SUCCINIC ACID)
98-EP2269610A2
98-EP2269983A1
98-EP2269984A1
98-EP2269986A1
98-EP2269988A2
98-EP2269989A1
98-EP2269990A1
98-EP2270002A1
98-EP2270003A1
98-EP2270006A1
98-EP2270008A1
98-EP2270011A1
98-EP2270505A1
98-EP2272516A2
98-EP2272537A2
98-EP2272827A1
98-EP2275401A1
98-EP2275411A2
98-EP2275412A1
98-EP2275413A1
98-EP2275414A1
98-EP2277507A1
98-EP2277848A1
98-EP2277858A1
98-EP2277866A1
98-EP2277867A2
98-EP2280003A2
98-EP2280006A1
98-EP2280010A2
98-EP2281559A1
98-EP2281563A1
98-EP2281819A1
98-EP2284146A2
98-EP2284147A2
98-EP2284149A1
98-EP2284160A1
98-EP2284165A1
98-EP2284169A1
98-EP2284178A2
98-EP2284179A2
98-EP2286795A1
98-EP2287153A1
98-EP2287155A1
98-EP2287156A1
98-EP2287160A1
98-EP2287161A1
98-EP2287162A1
98-EP2289510A1
98-EP2289518A1
98-EP2289876A1
98-EP2289879A1
98-EP2289883A1
98-EP2289890A1
98-EP2292227A2
98-EP2292231A1
98-EP2292234A1
98-EP2292592A1
98-EP2292611A1
98-EP2292617A1
98-EP2292619A1
98-EP2295401A2
98-EP2295402A2
98-EP2295406A1
98-EP2295416A2
98-EP2295424A1
98-EP2295426A1
98-EP2295427A1
98-EP2295433A2
98-EP2295437A1
98-EP2298731A1
98-EP2298734A2
98-EP2298735A1
98-EP2298742A1
98-EP2298746A1
98-EP2298747A1
98-EP2298748A2
98-EP2298757A2
98-EP2298758A1
98-EP2298759A1
98-EP2298768A1
98-EP2298772A1
98-EP2298775A1
98-EP2301544A1
98-EP2301922A1
98-EP2301924A1
98-EP2301931A1
98-EP2301937A1
98-EP2301940A1
98-EP2305219A1
98-EP2305248A1
98-EP2305257A1
98-EP2305633A1
98-EP2305636A1
98-EP2305641A1
98-EP2305646A1
98-EP2305651A1
98-EP2305653A1
98-EP2305655A2
98-EP2305657A2
98-EP2305659A1
98-EP2305663A1
98-EP2305664A1
98-EP2305673A1
98-EP2305675A1
98-EP2305676A1
98-EP2305679A1
98-EP2308839A1
98-EP2308849A1
98-EP2308850A1
98-EP2308851A1
98-EP2308854A1
98-EP2308857A1
98-EP2308861A1
98-EP2308869A1
98-EP2308872A1
98-EP2308873A1
98-EP2308875A1
98-EP2311807A1
98-EP2311808A1
98-EP2311809A1
98-EP2311810A1
98-EP2311811A1
98-EP2311814A1
98-EP2311818A1
98-EP2311829A1
98-EP2311831A1
98-EP2311834A1
98-EP2311837A1
98-EP2311842A2
98-EP2314295A1
98-EP2314574A1
98-EP2314575A1
98-EP2314576A1
98-EP2314581A1
98-EP2314585A1
98-EP2314586A1
98-EP2314588A1
98-EP2314593A1
98-EP2316457A1
98-EP2316458A1
98-EP2316459A1
98-EP2316825A1
98-EP2316826A1
98-EP2316827A1
98-EP2316828A1
98-EP2316829A1
98-EP2316831A1
98-EP2316834A1
98-EP2316835A1
98-EP2316836A1
98-EP2371797A1
98-EP2371798A1
98-EP2371800A1
98-EP2371802A1
98-EP2371804A1
98-EP2371805A1
98-EP2372017A1
98-EP2374454A1
98-EP2374780A1
98-EP2374781A1
98-EP2380874A2
AB01332192-02
CAS-110-15-6
EINECS 203-740-4
Succinic acid, 99% 500g
Succinic acid, SAJ special grade, >=99.5%
Succinic acid, SAJ first grade, >=99.0%
Succinic acid, Vetec(TM) reagent grade, 98%
SR-01000944556
Succinic acid, ReagentPlus(R), >=99.0%
Tox21_111612_1
623158-99-6
MolPort-000-871-623
47632-EP2281817A1
47632-EP2311811A1
196539-EP2270007A1
SR-01000944556-2
BUTANEDIOIC ACID SULFO- C-C16-18-ALKYL ESTERS DISODIUM SALT
Succinic acid, p.a., ACS reagent, 99.0%
4-02-00-01908 (Beilstein Handbook Reference)
Succinic acid, purum p.a., >=99.0% (T)
Succinic acid, matrix substance for MALDI-MS, >=99.5% (T), Ultra pure
Succinic acid, anhydrous, free-flowing, Redi-Dri(TM), ACS reagent, >=99.0%
37E8FFFB-70DA-4399-B724-476BD8715EF0
Succinic acid, puriss. p.a., ACS reagent, >=99.5% (T)
InChI=1/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8
IUPAC namebutanedioic acid
SMILESC(CC(=O)O)C(=O)O
InchiInChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)
FormulaC4H6O4
PubChem ID1110
Molweight118.088
LogP-0.4
Atoms14
Bonds13
H-bond Acceptor4
H-bond Donor2
Chemical ClassificationAcids carboxylic acids

mVOC Specific Details

Volatilization
The Henry's Law constant for succinic acid is estimated as 3.6X10-13 atm-cu m/mole(SRC) derived from its vapor pressure, 1.91X10-7 mm Hg(1), and water solubility, 8.32X10+4 mg/L(2). This Henry's Law constant indicates that succinic acid is expected to be essentially nonvolatile from water surfaces(3). The anion form, which is the dominant form in the environment (pKa 4.16 and 5.6(4)), will also not volatilize(SRC). Succinic acid is not expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(1).
Literature: (1) Yaws CL; Handbook of Vapor Pressure. Vol 1: C1 to C4 Cmpds. Houston, TX: Gulf Pub Co (1994) (2) Yalkowsky SH, He Y, eds; Handbook of aqueous solubility data. Boca Raton, FL: CRC Press p. 97 (2003) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (4) Dean JA; Handbook of Organic Chemistry. NY, NY: McGraw-Hill, Inc. (1987)
Soil Adsorption
The Koc of succinic acid is estimated as 11(SRC), using a log Kow of -0.59(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that succinic acid is expected to have very high mobility in soil. One of the pKa values of succinic acid is 4.21(4), indicating that this compound will exist in anion form in the environment and anions generally do not adsorb more strongly to 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. 9 (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) Dean JA; Handbook of Organic Chemistry. NY, NY: McGraw-Hill, Inc. (1987) (5) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000)
Vapor Pressure
PressureReference
1.91X10-7 mm Hg @ 25 deg C /extrapolated/Yaws CL; Handbook of Vapor Pressure. Volume 1 - C1 to C4 Compounds. Gulf Publishing Co: Houston, TX (1994)
MS-Links
MS-MS Spectrum 181042
MS-MS Spectrum 3772 - EI-B (Unknown) Positive
MS-MS Spectrum 3778 - LC-ESI-QQ (API3000, Applied Biosystems) 20V Negative
MS-MS Spectrum 178724
MS-MS Spectrum 201332
MS-MS Spectrum 440 - Quattro_QQQ 25V Negative delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 3779 - LC-ESI-QQ (API3000, Applied Biosystems) 30V Negative
MS-MS Spectrum 3781 - LC-ESI-QQ (API3000, Applied Biosystems) 50V Negative
MS-MS Spectrum 3780 - LC-ESI-QQ (API3000, Applied Biosystems) 40V Negative
MS-MS Spectrum 181041
MS-MS Spectrum 181043
MS-MS Spectrum 3785 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Negative
MS-MS Spectrum 439 - Quattro_QQQ 10V Negative delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 3777 - LC-ESI-QQ (API3000, Applied Biosystems) 10V Negative
MS-MS Spectrum 201330
MS-MS Spectrum 3776 - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) Negative
MS-MS Spectrum 201331
MS-MS Spectrum 3775 - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) Negative
MS-MS Spectrum 441 - Quattro_QQQ 40V Negative delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 3774 - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) Negative
MS-MS Spectrum 178722
MS-MS Spectrum 178723
MS-MS Spectrum 3786 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Negative
MS-MS Spectrum 3773 - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) Negative
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaBacteroides FragilisReduction of heat resistant spores, prevention of spore formation of Salmonella typhimurium, Salmonella enteritidis, Escherichia coli, Pseudomonas aeroginosa, Clostridium perfringenes and Clostridium difficile.Hinton and Hume, 1995
BacteriaVeillonella Spp.Reduction of heat resistant spores, prevention of spore formation of Salmonella typhimurium, Salmonella enteritidis, Escherichia coli, Pseudomonas aeroginosa, Clostridium perfringenes and Clostridium difficile.Hinton and Hume, 1995
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaBacteroides Fragilisn/an/a
BacteriaVeillonella Spp.n/an/a


Decanoic Acid

Mass-Spectra

Compound Details

Synonymous names
Kaprinsaeure
nonanecarboxylic acid
Capricacid
Dekansaeure
caprynate
decanoate
decylate
GHVNFZFCNZKVNT-UHFFFAOYSA-N
decoate
1-nonanecarboxylate
Caprinic acid
Caprynic acid
Decanoic acid
Econosan Acid Sanitizer
CAPRIC ACID
CRC
Decoic acid
Decylic acid
DKA
Lead caprate
NON
1-Nonanecarboxylic acid
Decanoic acid anion
n-caprate
n-decoate
n-decylate
tert-DECANOIC ACID
AC1L1EVN
Decanoic acid, analytical standard
n-Decanoic acid
n-Decylic acid
n-Capric acid
n-Decoic acid
1-decanoic acid
Nonane-1-carboxylic acid
Versatic 10
ACMC-1CKM4
Nat. Decanoic Acid
SCHEMBL2682
Acid C10
GTPL5532
KSC222I3L
M249
Versatic 10 acid
C10 fatty acid
Decanoic acid (natural)
NSC5025
Prifac 296
Prifrac 296
4G9EDB6V73
CTK1C2435
D0017
Emery 659
HMDB00511
WLN: QV9
C10H20O2
CHEMBL107498
DB03600
Decanoic acid (Capric acid)
Hexacid 1095
Neo-fat 10
Prifac 2906
RL03222
bmse000370
C01571
C10:0
CCRIS 4610
Decanoic acid, 96%
HMS2267B15
HSDB 2751
UNII-4G9EDB6V73
AK309802
AN-1412
DTXSID9021554
Fatty acid(C10)
Jsp006130
LP003921
LS-1213
NSC 5025
NSC-5025
SBB060022
STL445666
UNII-DI775RT244 component GHVNFZFCNZKVNT-UHFFFAOYSA-N
CHEBI:30813
DSSTox_CID_1554
ZINC1529229
ANW-27636
DSSTox_GSID_21554
LS-59338
DSSTox_RID_76208
LMFA01010010
Lunac 10-95
Lunac 10-98
MFCD00004441
AI3-04453
Decanoic acid, >=98.0%
RTR-013994
ST51046284
TR-013994
AKOS000119623
EPA Pesticide Chemical Code 128955
I04-1206
W-202368
BRN 1754556
FEMA No. 2364
FT-0665532
MLS002415724
SMR001252255
CH3-[CH2]8-COOH
I04-12785
Tox21_113533
Tox21_202209
Tox21_300366
334-48-5
C10:0 (Lipid numbers)
Z1259273370
Decanoic acid, >=98%, FCC, FG
MCULE-3914949169
NCGC00091320-01
NCGC00091320-02
NCGC00091320-03
NCGC00091320-04
NCGC00091320-05
NCGC00254437-01
NCGC00259758-01
CAS-334-48-5
Decanoic acid, 99% 250g
EINECS 206-376-4
Decanoic acid, lead (2+) salt
Decanoic acid, >=98.0% (GC)
CAPRIC ACID, 99.5% (GLC)
Decanoic acid, natural, >=98%, FCC, FG
MolPort-000-881-523
1002-62-6 (hydrochloride salt)
4-02-00-01041 (Beilstein Handbook Reference)
98230577-0D20-4F70-B532-00AC60132CFE
InChI=1/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12
IUPAC namedecanoic acid
SMILESCCCCCCCCCC(=O)O
InchiInChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)
FormulaC10H20O2
PubChem ID2969
Molweight172.268
LogP3.59
Atoms32
Bonds31
H-bond Acceptor2
H-bond Donor1
Chemical ClassificationAcids carboxylic acids

mVOC Specific Details

Volatilization
A pKa of 4.90(1) indicates decanoic acid will exist almost entirely in the anion form at pH values of 5 to 9 and therefore volatilization from water surfaces and moist soil is not expected to be an important fate process(2). Decanoic acid is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 3.66X10-4 mm Hg(3).
Literature: (1) Barratt MD; Toxicol In Vitro 10:85-94 (1996) (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) Baccanari DP et al; Trans Faraday Soc 64: 1201-5 (1968)
Soil Adsorption
The Koc of undissociated decanoic acid is estimated as 4,000 forthe free acid Kow of 4.09(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that undissociated decanoic acid is expected to have slight mobility in soil. The pKa of decanoic acid is 4.90(4), indicating that this compound will exist almost entirely in anion form in the environment and anions generally do not adsorb more strongly to soils containing organic carbon and clay than their neutral counterparts(5).
Literature: (1) 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. 81 (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) Barratt MD; Toxicol In Vitro 10:85-94 (1996) (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
3.66X10-4 mm Hg at 25 deg CBaccanari DP et al; Trans Faraday Soc 64: 1201-5 (1968)
MS-Links
MS-MS Spectrum 735 - Quattro_QQQ 25V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 734 - Quattro_QQQ 10V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 4140 - LC-ESI-QQ (API3000, Applied Biosystems) 30V Negative
MS-MS Spectrum 21914
MS-MS Spectrum 201631
MS-MS Spectrum 8107
MS-MS Spectrum 8106
MS-MS Spectrum 4139 - LC-ESI-QQ (API3000, Applied Biosystems) 20V Negative
MS-MS Spectrum 201633
MS-MS Spectrum 201634
MS-MS Spectrum 14779
MS-MS Spectrum 20364
MS-MS Spectrum 201632
MS-MS Spectrum 14777
MS-MS Spectrum 14778
MS-MS Spectrum 4142 - LC-ESI-QQ (API3000, Applied Biosystems) 50V Negative
MS-MS Spectrum 4137 - EI-B (HITACHI M-80B) Positive
MS-MS Spectrum 21915
MS-MS Spectrum 8105
MS-MS Spectrum 4141 - LC-ESI-QQ (API3000, Applied Biosystems) 40V Negative
MS-MS Spectrum 20365
MS-MS Spectrum 21916
MS-MS Spectrum 4138 - LC-ESI-QQ (API3000, Applied Biosystems) 10V Negative
MS-MS Spectrum 736 - Quattro_QQQ 40V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 20363
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaLactobacillus Casei NCIB 8010n/aTracey and Britz, 1989
BacteriaLactobacillus Plantarum NCIB 6376n/aTracey and Britz, 1989
BacteriaLactococcus Lactis DSM 20202n/aTracey and Britz, 1989
BacteriaLeuconostoc Cremoris DSM 20346n/aTracey and Britz, 1989
BacteriaLeuconostoc Dextranicum DSM 20484n/aTracey and Britz, 1989
BacteriaLeuconostoc Mesenteroides DSM 20343n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos B66n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 19n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 30n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 36n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 37Dn/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 7Bn/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos DSM 20252n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos DSM 20255n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos DSM 20257n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos Lc5xn/aTracey and Britz, 1989
BacteriaLeuconostoc Paramesenteroides DSM 20288n/aTracey and Britz, 1989
BacteriaPediococcus Damnosus DSM 20331n/aTracey and Britz, 1989
Method


2-hydroxy-3-phenylpropanoic Acid

Mass-Spectra

Compound Details

Synonymous names
alpha-Hydroxybenzenepropanoate
a-Hydroxybenzenepropanoate
alpha-Hydroxybenzenepropanoic acid
a-Hydroxybenzenepropanoic acid
Phenyllactate
beta-Phenyllactate
VOXXWSYKYCBWHO-UHFFFAOYSA-N
b-Phenyllactate
DL-alpha-Hydroxyhydrocinnamic acid
DL-BETA-PHENYLLACTICACID
beta-Phenyllactic acid
Benzyl-glycolic Acid
DL-alpha-Hydroxycinnamic acid
DL-beta-Phenyllactate
DL-Phenyllactic acid
3-phenyllactate
b-phenyllactic acid
DL-b-Phenyllactate
AC1L1GUN
AC1Q5SSS
DL -alpha-Hydroxyhydrocinnamic acid
DL-beta-Phenyllactic acid
3-Phenyllactic acid
L-beta-Phenyllactic acid
DL-3-Phenyllactate
DL-b-Phenyllactic acid
Benzenepropanoic acid, alpha-hydroxy-
2-Hydroxy-3-phenylpropionate
3-Phenyl-2-hydroxypropanoate
DL-3-Phenyllactic acid
Benzenepropanoic acid, a-hydroxy-
L-beta-PHENYL LACTIC ACID
2-Hydroxy-3-phenylpropanoic acid
2-Hydroxy-3-phenylpropionic acid
3-Phenyl 2-hydroxypropanoic acid
3-Phenyl-2-hydroxypropanoic acid
3-Phenyl-2-hydroxypropionic acid
DL-.alpha.-Hydroxycinnamic acid
NSC2627
SCHEMBL57558
CTK4C8943
DL-2-Hydroxy-3-phenylpropionate
HMDB00779
Y0491
ACMC-209f8j
ACMC-209oq6
DL-.beta.-Phenyllactic acid
RP22908
DL-2-Hydroxy-3-phenylpropanoic acid
DL-2-Hydroxy-3-phenylpropionic acid
2-hydroxy-3-phenyl-propanoic acid
2-hydroxy-3-phenyl-propionic acid
2-Hydroxy-3-phenylpropanoic acid #
Ba 2653
BC224313
CHEMBL1778420
NSC 2627
NSC-2627
OR012835
OR184798
SBB012365
ST069356
Benzenepropanoic acid, .alpha.-hydroxy-
CHEBI:25998
DL-|A-oC>>uCa>> Ea(1)ethEa
AK-44827
AN-10774
AN-10775
KB-75501
SC-96045
(R)-3-Phenyllactic acid
DL -2-Hydroxy-3-phenylpropanoic acid
L(-)-3-Phenyllacticacid
Lactic acid, 3-phenyl-
MFCD00065928
AI3-50440
AM20060840
DB-056660
L -2-Hydroxy-3-phenylpropanoic acid
TR-033393
(1)-3-Phenyllactic acid
AKOS009103896
DL-3-Phenyllactic acid, >=98%
I01-2227
W-203882
FT-0624395
FT-0625405
FT-0627624
I14-19847
(?)-2-Hydroxy-3-phenylpropanoic acid
156-05-8
828-01-3
F9995-2643
Z2582143609
(+-)-3-Phenyllactic acid
(RS)-2-hydroxy-3-phenyl propanoic acid
MCULE-9508817950
(+)-2-Hydroxy-3-phenylpropanoic acid
EINECS 212-580-4
EINECS 230-803-3
EINECS 243-726-5
Lactic acid, 3-phenyl-, DL-
(+/-)-3-Phenyllactic acid
MolPort-003-939-067
(+/-)-2-Hydroxy-3-phenylpropanoic acid
(+/-)-2-Hydroxy-3-phenylpropionic acid
DL-|A-+/-(1/2)>>uEeEa
Benzenepropanoic acid, .alpha.-hydroxy-, (S)-
57618-26-5 (Ca salt)
57618-25-4 (mono-Na salt)
8C1DB5C8-C19C-4963-8F3E-B683EAB4B04F
( inverted exclamation markA)-2-oC>>u-3-+/-(1/2)>>u+/-uEa
IUPAC name2-hydroxy-3-phenylpropanoic acid
SMILESC1=CC=C(C=C1)CC(C(=O)O)O
InchiInChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)
FormulaC9H10O3
PubChem ID3848
Molweight166.176
LogP1.18
Atoms22
Bonds22
H-bond Acceptor3
H-bond Donor2
Chemical ClassificationBenzenoids Acids Alcohols carboxylic acids

mVOC Specific Details

MS-Links
MS-MS Spectrum 201700
MS-MS Spectrum 16329
MS-MS Spectrum 201698
MS-MS Spectrum 4663 - LC-ESI-QQ (API3000, Applied Biosystems) 50V Negative
MS-MS Spectrum 4660 - LC-ESI-QQ (API3000, Applied Biosystems) 20V Negative
MS-MS Spectrum 9658
MS-MS Spectrum 1107 - Quattro_QQQ 10V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 201699
MS-MS Spectrum 4662 - LC-ESI-QQ (API3000, Applied Biosystems) 40V Negative
MS-MS Spectrum 9656
MS-MS Spectrum 4659 - LC-ESI-QQ (API3000, Applied Biosystems) 10V Negative
MS-MS Spectrum 9657
MS-MS Spectrum 4661 - LC-ESI-QQ (API3000, Applied Biosystems) 30V Negative
MS-MS Spectrum 1109 - Quattro_QQQ 40V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 1108 - Quattro_QQQ 25V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 16328
MS-MS Spectrum 16330
MS-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiBjerkandera Adustan/aSchulz and Dickschat, 2007
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiBjerkandera Adustan/an/a


Dodecanoic Acid

Mass-Spectra

Compound Details

Synonymous names
Dodecylcarboxylate
Laurinsaeure
laurostearate
dodecylate
Laurostearic acid
POULHZVOKOAJMA-UHFFFAOYSA-N
1-undecanecarboxylate
DODECANOIC ACID
Duodecyclic acid
Duodecylic acid
vulvate
Acide Laurique
dodecanic acid
Dodecoic acid
Dodecylic acid
n-Dodecanoate
1-Undecanecarboxylic acid
ABL
DAO
Dodecanoic Acid Anion
LAP
LAU
lauric acid
Vulvic acid
Dodecanoic acid, analytical standard
Lauric Acid Kosher
3uil
Dodecanoic acid, typically
n-Dodecanoic acid
ACMC-1BTHL
Coconut oil fatty acids
dilauric acid;
Undecane-1-carboxylic acid
AC1L1GY2
AC1Q5W8C
Dodecanoic acid(Lauric acid)
Lauric acid, pure
SCHEMBL5895
Dodecanoic (Lauric) acid
GTPL5534
KSC176I2N
Ninol AA62 Extra
C12 fatty acid
NSC5026
OA(1)ethEa
CCRIS 669
CTK0H6426
Dodecanoic acid (lauric acid)
Emery 650
Emery 651
HMDB00638
Hystrene 9512
Kortacid 1299
L0011
Lauric acid (natural)
Philacid 1200
Wecoline 1295
CHEMBL108766
Dodecanoic acid, 98%
Dodecanoic acid, 99%
Lauric Acid 652
LS-845
Lunac L 70
Lunac L 98
Neo-fat 12
OR55016
Prifac 2920
Prifrac 2920
1160N9NU9U
Aliphat No. 4
bmse000509
C02679
C12:0
D10714
HMS2268C14
HMS3649N06
HSDB 6814
Hydrofol acid 1255
Hydrofol acid 1295
Lauric acid (NF)
Nissan NAA 122
WLN: QV11
DTXSID5021590
Lauric acid, European Pharmacopoeia (EP) Reference Standard
LP003931
NSC-5026
SBB060023
ST023796
STL281860
Univol U 314
Univol U-314
C-1297
CHEBI:30805
DODECANOIC ACID (LAURIC ACID)
DSSTox_CID_1590
UNII-1160N9NU9U
ZINC1529498
AC-16451
AN-23253
ANW-20737
DSSTox_GSID_21590
EBD2203547
Lauric acid, United States Pharmacopeia (USP) Reference Standard
TRA0004834
Dodecanoic acid, >=99.5%
DSSTox_RID_76223
Lauric Acid, pharmaceutical secondary standard; traceable to USP, PhEur
LMFA01010012
MFCD00002736
AI3-00112
NCIOpen2_009480
RTR-035707
TR-035707
AKOS000277433
I04-1205
J-007739
BRN 1099477
Dodecanoic acid, >10% in a non hazardous diluent
Duodecylic acidC12:0 (Lipid numbers)
FEMA No. 2614
FT-0625572
MLS002177807
MLS002415737
Neo-fat 12-43
SMR001253907
Dodecanoic acid, >=99% (GC/titration)
Z966690584
Tox21_202149
Tox21_303010
143-07-7
CH3-[CH2]10-COOH
7632-48-6
8000-62-2
9054-63-1
Dodecanoic acid, 98% 500g
MCULE-2795129925
NCGC00090919-01
NCGC00090919-02
NCGC00090919-03
NCGC00256486-01
NCGC00259698-01
CAS-143-07-7
Edenor C 1298-100
EINECS 205-582-1
Lauric acid, >=98%, FCC, FG
203714-07-2
LAURIC ACID, 99.5% (GLC)
MolPort-000-881-524
629-25-4 (hydrochloride salt)
Lauric acid, natural, >=98%, FCC, FG
Dodecanoic acid, purum, >=96.0% (GC)
2437-23-2 (ammonium salt)
4040-48-6 (magnesium salt)
4696-56-4 (calcium salt)
10124-65-9 (potassium salt)
15337-60-7 (unspecified barium.cadmium salt)
14622-13-0 (lithium salt)
4-02-00-01082 (Beilstein Handbook Reference)
[2-((1-OXODODECANOXY-(2-HYDROXY-3-PROPANYL))-PHOSPHONATE-OXY)-ETHYL]-TRIMETHYLAMMONIUM
76C2A2EB-E8BA-40A6-8032-40A98625ED7B
InChI=1/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14
IUPAC namedodecanoic acid
SMILESCCCCCCCCCCCC(=O)O
InchiInChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)
FormulaC12H24O2
PubChem ID3893
Molweight200.322
LogP4.48
Atoms38
Bonds37
H-bond Acceptor2
H-bond Donor1
Chemical ClassificationAcids carboxylic acids

mVOC Specific Details

Volatilization
A pKa of 5.3(1) indicates dodecanoic acid will exist almost entirely in the anion form at pH values of 5 to 9 and therefore volatilization from water surfaces and moist soil is not expected to be an important fate process(2). Dodecanoic acid is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 1.6X10-5 mm Hg(3).
Literature: (1) Serjeant EP, Dempsey B; IUPAC Chemical Data Series No 23 NY, NY: Pergamon Press (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) Yaws CL; Handbook of Vapor Pressure. Vol 3: C8-C28 Compounds. Houston, TX: Gulf Pub Co (1994)
Soil Adsorption
The Koc of undissociated dodecanoic acid is estimated as 7,600 for the free acid(SRC), using a log Kow of 4.60(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that undissociated dodecanoic acid is expected to be immobile in soil. The pKa of dodecanoic acid is 5.3(4) , indicating that this compound will exist almost entirely in anion form in the environment and anions generally do not adsorb more strongly to soils containing organic carbon and clay than their neutral counterparts(5).
Literature: (1) Sangster J; LOGKOW Databank. Sangster Res Lab Montreal Quebec, Canada (1994) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 17-28 (1983) (4) Serjeant EP, Dempsey B; IUPAC Chemical Data Series No 23 NY, NY: Pergamon Press (1979) (5) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000)
Vapor Pressure
PressureReference
1.6X10-5 mm Hg at 25 deg C (extrapolated)Yaws CL; Handbook of Vapor Pressure. Vol 3: C8-C28 Compounds. Houston, TX: Gulf Pub Co (1994)
MS-Links
MS-MS Spectrum 20821
MS-MS Spectrum 4272 - LC-ESI-QQ (API3000, Applied Biosystems) 50V Negative
MS-MS Spectrum 4269 - LC-ESI-QQ (API3000, Applied Biosystems) 20V Negative
MS-MS Spectrum 4268 - LC-ESI-QQ (API3000, Applied Biosystems) 10V Negative
MS-MS Spectrum 20732
MS-MS Spectrum 20819
MS-MS Spectrum 870 - Quattro_QQQ 10V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 4270 - LC-ESI-QQ (API3000, Applied Biosystems) 30V Negative
MS-MS Spectrum 22370
MS-MS Spectrum 22372
MS-MS Spectrum 20734
MS-MS Spectrum 4266 - EI-B (HITACHI M-80B) Positive
MS-MS Spectrum 20733
MS-MS Spectrum 22283
MS-MS Spectrum 4271 - LC-ESI-QQ (API3000, Applied Biosystems) 40V Negative
MS-MS Spectrum 871 - Quattro_QQQ 25V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 22371
MS-MS Spectrum 22285
MS-MS Spectrum 872 - Quattro_QQQ 40V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 20820
MS-MS Spectrum 4267 - EI-B (JEOL JMS-AX-505-H) Positive
MS-MS Spectrum 22284
MS-MS Spectrum 201650
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaBacillus Cereus B-569n/aBlom et al., 2011
BacteriaBacteroides Gracilis CCUG 13143 (ATCC 33236)n/aBrondz and Olsen, 1991
BacteriaBacteroides Ureolyticus CCUG 7319 (ATCC 33387)n/aBrondz and Olsen, 1991
BacteriaBurkholderia Andropogonis LMG 2129n/aBlom et al., 2011
BacteriaBurkholderia Anthina LMG 20980n/aBlom et al., 2011
BacteriaBurkholderia Caryophylli LMG 2155n/aBlom et al., 2011
BacteriaBurkholderia Gladioli LMG 2216n/aBlom et al., 2011
BacteriaBurkholderia Lata LMG 22485n/aBlom et al., 2011
BacteriaBurkholderia Lata LMG 6993n/aBlom et al., 2011
BacteriaBurkholderia Tropica LMG 22274n/aBlom et al., 2011
BacteriaCampylobacter Fetus Subsp. Venerealis CCUG 538 (ATCC 19438)n/aBrondz and Olsen, 1991
BacteriaCellulomonas Udan/aBlom et al., 2011
BacteriaCupriavidus Necator LMG 1199n/aBlom et al., 2011
BacteriaEscherichia Coli OP50n/aBlom et al., 2011
BacteriaLactobacillus Casei NCIB 8010n/aTracey and Britz, 1989
BacteriaLactobacillus Plantarum NCIB 6376n/aTracey and Britz, 1989
BacteriaLactococcus Lactis DSM 20202n/aTracey and Britz, 1989
BacteriaLeuconostoc Cremoris DSM 20346n/aTracey and Britz, 1989
BacteriaLeuconostoc Dextranicum DSM 20484n/aTracey and Britz, 1989
BacteriaLeuconostoc Mesenteroides DSM 20343n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos B66n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 19n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 30n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 36n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 37Dn/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 7Bn/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos DSM 20252n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos DSM 20255n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos DSM 20257n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos Lc5xn/aTracey and Britz, 1989
BacteriaLeuconostoc Paramesenteroides DSM 20288n/aTracey and Britz, 1989
BacteriaLimnobacter Thiooxidans LMG 19593n/aBlom et al., 2011
BacteriaPandoraea Norimbergensis LMG 18379n/aBlom et al., 2011
BacteriaPediococcus Damnosus DSM 20331n/aTracey and Britz, 1989
BacteriaPseudomonas Putida ISOfn/aBlom et al., 2011
BacteriaSerratia Entomophilia A1MO2n/aBlom et al., 2011
BacteriaSerratia Plymuthica HRO-C48n/aBlom et al., 2011
BacteriaSerratia Plymuthica IC14n/aBlom et al., 2011
BacteriaWolinella Curva CCUG 13146 (ATCC 35224)n/aBrondz and Olsen, 1991
BacteriaWolinella Recta FDC 371 (ATCC 33238)n/aBrondz and Olsen, 1991
BacteriaWolinella Succinogenes CCUG 12550 (ATCC 29543)n/aBrondz and Olsen, 1991
BacteriaBacillus Strain D13antibacterialsoil Malaysia and Tibet, China General Microbial culture center CGMCCXie et al. 2016
FungiGanoderma Lucidumnasaprophytic on deciduous treesZiegenbein et al., 2006
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaBacillus Cereus B-569AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBacteroides Gracilis CCUG 13143 (ATCC 33236)n/an/a
BacteriaBacteroides Ureolyticus CCUG 7319 (ATCC 33387)n/an/a
BacteriaBurkholderia Andropogonis LMG 2129MR-VP and MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Anthina LMG 20980AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Caryophylli LMG 2155MR-VP Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Gladioli LMG 2216MSHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Lata LMG 22485MSHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Lata LMG 6993MR-VP Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Tropica LMG 22274MSHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaCampylobacter Fetus Subsp. Venerealis CCUG 538 (ATCC 19438)n/an/a
BacteriaCellulomonas UdaMR-VP and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaCupriavidus Necator LMG 1199MR-VP and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaEscherichia Coli OP50MR-VP, MS and Angle Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaLactobacillus Casei NCIB 8010n/an/a
BacteriaLactobacillus Plantarum NCIB 6376n/an/a
BacteriaLactococcus Lactis DSM 20202n/an/a
BacteriaLeuconostoc Cremoris DSM 20346n/an/a
BacteriaLeuconostoc Dextranicum DSM 20484n/an/a
BacteriaLeuconostoc Mesenteroides DSM 20343n/an/a
BacteriaLeuconostoc Oenos B66n/an/a
BacteriaLeuconostoc Oenos 19n/an/a
BacteriaLeuconostoc Oenos 30n/an/a
BacteriaLeuconostoc Oenos 36n/an/a
BacteriaLeuconostoc Oenos 37Dn/an/a
BacteriaLeuconostoc Oenos 7Bn/an/a
BacteriaLeuconostoc Oenos DSM 20252n/an/a
BacteriaLeuconostoc Oenos DSM 20255n/an/a
BacteriaLeuconostoc Oenos DSM 20257n/an/a
BacteriaLeuconostoc Oenos Lc5xn/an/a
BacteriaLeuconostoc Paramesenteroides DSM 20288n/an/a
BacteriaLimnobacter Thiooxidans LMG 19593MR-VP and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaPandoraea Norimbergensis LMG 18379AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaPediococcus Damnosus DSM 20331n/an/a
BacteriaPseudomonas Putida ISOfMR-VP Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaSerratia Entomophilia A1MO2AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaSerratia Plymuthica HRO-C48AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaSerratia Plymuthica IC14AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaWolinella Curva CCUG 13146 (ATCC 35224)n/an/a
BacteriaWolinella Recta FDC 371 (ATCC 33238)n/an/a
BacteriaWolinella Succinogenes CCUG 12550 (ATCC 29543)n/an/a
BacteriaBacillus Strain D13LBSPME-GC-MSyes
FungiGanoderma LucidumnaGC/MSNo


Octadecanoic Acid

Mass-Spectra

Compound Details

Synonymous names
Heptadecanecarboxylic acid
octadecanoicacid
Octadecansaeure
Oktadekansaeure
Stearinsaeure
Stearophanate
1-Heptadecanecarboxylate
acide octadecanoique
Industrene
Jinhwagwangsu Bubble
Prodhygine
Stearicacid
Acidum stearinicul
Dermarone
Hystrene
Jinhwagwangsu Hair
Octadecanoic acid
Promulsin
QIQXTHQIDYTFRH-UHFFFAOYSA-N
Stearate
Stearophanic acid
acide stearique
Cetylacetic acid
n-Octadecanoate
octadecoic acid
Stearex
Tsubaki
Vanicol
1-Heptadecanecarboxylic acid
Lunac
Pearl stearic
Proviscol wax
Stearex Beads
Stearic acid_ravikumar
Barolub FTA
Edenor FHTI
Flexichem B
Industrene R
N-octadecanoic acidd
STE
stearic acid
Steric acid
Glycon DP
Glycon TP
Humko Industrene R
Isostearic acid EX
n-Octadecanoic acid
n-Octadecylic acid
Stearic Acid Cherry
Stearic Acid Triple-Pressed
Triple Pressed Stearic Acid
1hmr
1hmt
4fnn
Kiri stearic acid
Lunac YA
Obeo Baby Bubble
Vis-Plus
Stearic Acid & Glycerin
Stearic acid, analytical standard
17FA
3v2p
SCHEMBL659
Stearic Acid NF Powder
AC1Q2W3T
Hystrene 80
4ELV7Z65AP
ACMC-1AR8K
Bonderlube 235
Edenor C18
Groco 55L
Stearic acid, pure
Sunfat 18S
Tegostearic 254
Tegostearic 255
Tegostearic 272
WO 2
875D
AC1L1K05
AC1Q2W39
E570
Edenor ST 1
Emersol 153NF
Groco 54
Groco 55
Groco 58
Groco 59
GTPL3377
Haimaric MKH(R)
Hystrene 9718NFFG
I727
KSC269I2T
Lunac 30
Nonsoul SK 1
Stearic acid, CP
Stearic Acid, High Purity
CHEMBL46403
Emersol 120
Emersol 132
Emersol 150
Emersol 153
Emersol 871
Emersol 875
Emery 875D
Formula 300
Hystrene 9718NF
Industrene 4518
Industrene 5016
Industrene 5016K
Industrene 8718
Industrene 9018
Pristerene 4900
Pristerene 4904
Pristerene 4963
Pristerene 9429
Pristerene 9559
Selosol 920
UNII-4ELV7Z65AP
CTK1G9429
Edenor ST 20
Emery 871
HMDB00827
Hydrofol 1895
Hydrofol Acid 150
Hystrene 4516
Hystrene 5016
Hystrene 7018
Hystrene 9718
Hystrene S 97
Hystrene S-97
Hystrene T 70
Hystrene T-70
Kortacid 1895
Lunac S 90KC
Prisorine 3501
Prisorine 3502
Prisorine 3508
Radiacid 0427
S0163
Serfax MT 90
Stearic Acid - Triple Pressed
Stearic Acid (Fragrance Grade)
Stearic acid, puriss.
Century 1210
Century 1220
Century 1224
Century 1230
Century 1240
Dar-chem 14
DB03193
Emersol 6349
Glycon S-70
Glycon S-80
Glycon S-90
Loxiol G 20
Lunac S 20
Lunac S 30
Lunac S 40
Lunac S 50
Lunac S 90
Lunac S 98
NAA 173
NE10227
Neo-Fat 18
NSC25956
Octadecanoic acid (9CI)
PD 185
Prifac 2918
RL04156
SA 200
Stearic Acid 110
Stearic Acid 120
Stearic Acid 420
Stearic Acid High Purity 90%
Stearic acid, >=98%
Unimac 5680
Unister NAA 180
VLZ 200
bmse000485
C-Lube 10
C01530
C18:0
CCRIS 2305
D00119
G 270
HSDB 2000
Hydrofol acid 1655
Hydrofol acid 1855
Hydrofol Acid 1895
Industrene 7018 FG
S 300
Stearic Acid - High Purity
Stearic Acid (Powder/Beads/Flakes)
Stearic acid (TN)
WLN: QV17
AK109520
BBL012224
BC207369
DTXSID8021642
Edenor HT-JG 60
FA 1655
Hystrene 7018 FG
Kam 1000
Kam 2000
Kam 3000
LP093764
LS-1388
SBB060276
ST023799
Stearic acid [USAN:JAN]
Stearic acid, European Pharmacopoeia (EP) Reference Standard
STL163565
T16-55F
A 1760
AFCO-Chem B 65
CHEBI:28842
DSSTox_CID_1642
Stearic acid (8CI)
Stearic acid [JAN:NF]
Stearic Acid 153 NF
Stearic Acid, pharmaceutical secondary standard; traceable to USP and PhEur
ZINC4978673
AB1002380
AN-23575
ANW-13575
Caswell No. 801D
DSSTox_GSID_21642
F 3 (lubricant)
LS-85169
Neo-Fat 18-S
NSC 25956
NSC-25956
SC-81164
ST2419874
Stearic Acid High Purity 90% V
Stearic acid, certified reference material, TraceCERT(R)
Stearic acid, United States Pharmacopeia (USP) Reference Standard
(1-14c)octadecanoic acid
Adeka Fatty Acid SA 910
BB_NC-2187
BDBM50240485
DSSTox_RID_76256
HY-Phi 1199
HY-Phi 1205
HY-Phi 1303
HY-Phi 1401
Hystrene 9718 NF FG
LMFA01010018
MFCD00002752
Stearic Acid - 65%
Stearic Acid - 70%
UNII-X33R8U0062 component QIQXTHQIDYTFRH-UHFFFAOYSA-N
AI3-00909
NSC 261168
RTR-021907
Stearic Acid Flake 132 NF Flake
TR-021907
AKOS005716958
EPA Pesticide Chemical Code 079082
Nonsoul SN 1 (*Sodium salt*)
Stearic acid, reagent grade, 95%
BRN 0608585
Edenor C 18/98
FEMA No. 3035
FT-0689088
Melting Point Standard 69-71C, analytical standard
Neo-Fat 18-53
Neo-Fat 18-54
Neo-Fat 18-55
Neo-Fat 18-59
Neo-Fat 18-61
Stearic acid (JP15/NF)
Stearic acid (JP17/NF)
STEARIC ACID, U.S.P.
WO 2 (fatty acid)
57-11-4
I04-10522
Z955123678
Agar Agar Type K-100 NF
Emersol 110 (Salt/Mix)
Fatty acids, C16-20
Hydrofol Acid 150 (VAN)
Stearic Acid 400 (Rubber Grade)
Tox21_111154
Tox21_201887
Tox21_300562
C18:0 (Lipid numbers)
CH3-[CH2]16-COOH
Emery 400 (Salt/Mix)
F0001-1489
400JB9103-88
CAS-57-11-4
S 300 (fatty acid)
SA 400 (fatty acid)
SNA-2000 (*Sodium salt*)
8013-28-3
8023-06-1
8037-40-9
8037-83-0
8039-51-8
8039-52-9
8039-53-0
8039-54-1
MCULE-5127577640
NCGC00091596-01
NCGC00091596-02
NCGC00091596-03
NCGC00091596-04
NCGC00091596-05
NCGC00254456-01
NCGC00259436-01
EINECS 200-313-4
EINECS 250-178-0
EINECS 273-087-8
Stearic acid, >=95%, FCC, FG
Stearic acid, technical, 90% 1kg
39390-61-9
57485-56-0
58392-66-8
68937-76-8
82497-27-6
Stearic acid 50, tested according to Ph.Eur.
Stearic acid, SAJ special grade, >=95.0%
SR-01000944717
Stearic acid, SAJ first grade, >=90.0%
Stearic acid, Vetec(TM) reagent grade, 94%
Tox21_111154_1
Vegetable Stearic Acid 7036 FG, Kosher, NF
126539-56-8
134503-33-6
135152-99-7
197923-10-7
294203-07-9
294203-15-9
609343-71-7
MolPort-002-317-291
1245726-94-6
S 30C S 30C (fatty acid)
Stearic acid, SAJ first grade, >=90.0%, powder
SR-01000944717-1
Stearic acid, Grade I, >=98.5% (capillary GC)
Stearic acid, puriss., >=98.5% (GC)
4-02-00-01206 (Beilstein Handbook Reference)
CD7993EA-AD14-452A-A907-33376CC98790
InChI=1/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20
IUPAC nameoctadecanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)O
InchiInChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)
FormulaCH3(CH2)16COOH
PubChem ID5281
Molweight284.484
LogP7.15
Atoms56
Bonds55
H-bond Acceptor2
H-bond Donor1
Chemical ClassificationAcids carboxylic acids

mVOC Specific Details

Volatilization
An estimated pKa of 4.7(1) indicates stearic acid will exist almost entirely in the anion form at pH values of 5 to 9 and therefore volatilization from water surfaces and moist soil is not expected to be an important fate process(2). Stearic acid is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 4.3X10-8 mm Hg at 25 deg C(3).
Literature: (1) SPARC; pKa/property server. Ver 3. Jan, 2006. Available at http://ibmlc2.chem.uga.edu/sparc/ as of Mar 5, 2008. (2) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000) (3) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals: Data Domination. Design Inst Phys Prop Data, Amer Inst Chem Eng. NY, NY: Hemisphere Pub. Corp 4 Vol (1989)
Soil Adsorption
The Koc of undissociated stearic acid is estimated as 710,000(SRC), using a log Kow of 8.23(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that undissociated stearic acid is expected to be immobile in soil. The estimated pKa of stearic acid is 4.75(4), indicating that this compound will exist almost entirely in the anion form in the environment and anions generally do not adsorb more strongly to soils containing organic carbon and clay than their neutral counterparts(5). However, the adsorption of stearate, the anion of stearic acid, was determined using relatively nonpolar marine sediment sand surfaces: anoxic clastic mud from Cape Lookout Bight, NC (3.5 g/g organic carbon, clay), fine carbonate beach sand from Kahana Stream, Oahu, HI (1.3 g/g organic carbon, fine sand and silty clay), and a fine carbonate sand from Waimanalo Beach, Oahu, HI (0.17 g/g organic carbon, fine-very fein sand)(6) Stearate exhibited Kds of 210, 140 and 36, respectively; overall averaging 99% adsorption(6).
Literature: (1) Sangster J; LOGKOW Databank. Sangster Res Lab Montreal Quebec, Canada (1994) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 17-28 (1983) (4) SPARC; pKa/property server. Ver 3. Jan, 2006. Available at http://ibmlc2.chem.uga.edu/sparc/ as of Mar 5, 2008. (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) (6) Sansone FJ et al; Geochimica et Cosmochimica Acta 51: 1889-96 (1987)
Vapor Pressure
PressureReference
4.28X10-8 mm Hg at 25 deg C (est)Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaAlpha Proteobacteria GroupStimulation of oviposition, directing egg laying to favorable habitat of Aedes aegypti.Ponnusamy et al., 2008
BacteriaBacteroides Gracilis CCUG 13143 (ATCC 33236)n/aBrondz and Olsen, 1991
BacteriaBacteroides Ureolyticus CCUG 7319 (ATCC 33387)n/aBrondz and Olsen, 1991
BacteriaCampylobacter Fetus Subsp. Venerealis CCUG 538 (ATCC 19438)n/aBrondz and Olsen, 1991
BacteriaGamma ProteobacteriaStimulation of oviposition, directing egg laying to favorable habitat of Aedes aegypti.Ponnusamy et al., 2008
BacteriaMarine Streptomycete (isolate B6007)n/aStritzke et al., 2004
BacteriaWolinella Curva CCUG 13146 (35224)n/aBrondz and Olsen, 1991
BacteriaWolinella Recta FDC 371 (ATCC 33238)n/aBrondz and Olsen, 1991
BacteriaWolinella Succinogenes CCUG 12550 (ATCC 29543)n/aBrondz and Olsen, 1991
FungiPleurotus OstreatusnanaÇağlarırmak et al., 2007
FungiPleurotus Sajor-cajunanaÇağlarırmak et al., 2007
BacteriaPseudomonas Simiae AUnarhizosphere of a soybean field in the province of Rajasthan, IndiaVaishnav et al., 2016
Method


Prop-2-enoic Acid

Mass-Spectra

Compound Details

Synonymous names
CALCIUMPOLYCARBOPHIL
Carboxypolymethylene resin
Ethylenecarboxylic acid
Polyacrylate elastomers
Polyacrylate
Acrylicacid
Calcium polyacrylate
Carbomerum
Propenoate
Acrylates
Carbomer
Carbomere
Carbomero
Carbopol
Kyselina akrylova
NIXOWILDQLNWCW-UHFFFAOYSA-N
Acide acrylique
Acrylic acid homopolymer
Acrylic polymer
Acrylic polymers
POLYACRYLIC ACID
Polymerized acrylic acid
Vinylformic acid
Acido acrilio
Acroleic acid
Acrylic resin
Aron
CH2=CHCOOH
Phytogel base
Propenoic acid
Propenoic acid polymer
ACRYLIC ACID
Carboxy vinyl polymer
Glacial acrylic acid
Propene acid
Synthalen K
XPA
2-Propenoicacid
Acrylic acid homopolymer calcium salt
Acrylic acid resin
Antiprex A
AC1L1MUM
ACMC-1CHHZ
Acrylic acid sodium salt
Acrylic acid, inhibited
Versicol E9
Acrylic acid, glacial
Acrylic acid, polymer
Acrylic acid, polymers
2-Propenoic acid
AC1Q2A9H
AC1Q71VY
AC1Q71VZ
prop-2-enoicacid
Versicol E15
Atactic poly(acrylic acid)
Dispex C40
J94PBK7X8S
2-Hydroxyethyl methacrylate vinyl acetate 2-ethylhexyl acrylate polymer
2-Propenoic acid, homopolymer
AC1Q71W0
Acide acrylique [French]
Acritamer 940
Acrysol A 1
Acrysol A 3
Acrysol A 5
Acrysol A-1
Acrysol AC 5
Carbomer 940
Carbopol 934p
Carbopol 940
Carbopol 960
Carboset 515
Kyselina akrylova [Czech]
R968
Revacryl A191
Versicol E 7
2-Propenic acid, homopolymer
7023AF
Acido acrilio [Spanish]
ACRYLIC ACID ;
Acrylic acid, low water content
Acrysol ase-75
Carbomere [INN-French]
Carbomero [INN-Spanish]
Carbomerum [INN-Latin]
Cyguard 266
Joncryl 678
Junlon 110
Jurimer AC 10H
Jurimer AC 10P
Nalfloc 636
NSC4765
OLD 01
P 11H
P-11H
PA 11M
PAA-25
PubChem21090
UN2218
UNII-9G2MAD7J6W
UNII-F68VH75CJC
UNII-J94PBK7X8S
Viscalex HV 30
Viscon 103
WS 24
2-Propenoic acid, block polymer with sulfonated ethenylbenzene
A0141
Acrysol WS-24
CCRIS 737
CTK1A2288
DSSTox_CID_28
Primal Ase 60
prop-2-enoic acid
Rohagit SD 15
Versicol K 11
Versicol S 25
Aron A 10H
Carbopol CV 940
DB02579
DB05384
RP18305
WLN: QV1U1
WS 801
A11196
C00511
C19501
D03392
D03393
D03394
D03395
D03396
D03397
Dow Latex 354
HSDB 1421
LTBB002138
RCRA waste number U008
Revacryl A 191
UNII-4Q93RCW27E
UNII-KD3S7H73D3
ZINC895281
AK163245
CHEMBL1213529
DR000102
DTXSID0039229
LS-1772
NSC 4765
NSC-4765
NSC106034
NSC106035
NSC106036
NSC106037
NSC112122
NSC112123
NSC114472
NSC165257
NSC226569
OR181227
OR249619
OR254740
OR254741
STL281870
A830860
CHEBI:18308
Good-rite K 37
2-Propenoic acid, homopolymer, calcium salt
AJ-24167
AN-19482
AN-36929
ANW-43674
C3:1n-1
Caswell No. 009A
DSSTox_GSID_39229
Good-rite WS 801
SC-46753
SC-46797
TRA0086478
DSSTox_RID_79425
Good-rite K 702
Good-rite K 732
LMFA01030193
MFCD00004367
MFCD00084394
MFCD00147949
Sodium polyacrylate, MW ~8000
Synthemul 90-588
AI3-15717
Carboset Resin No. 515
KB-174465
NSC-106034
NSC-106035
NSC-106036
NSC-106037
NSC-112122
NSC-112123
NSC-114472
NSC-165257
NSC-226569
RTR-025215
ST24045909
TR-025215
UNII-809Y72KV36
AKOS000118799
I04-0428
I04-1350
RCRA waste no. U008
Z57127944
BRN 0635743
Carbomer 934 (NF)
Carbomer 934P (NF)
Carbomer 940 (NF)
Carbomer 941 (NF)
Carbopol 910 (TN)
Carbopol 934 (TN)
Carbopol 934P (TN)
Carbopol 940 (TN)
Carbopol 941 (TN)
FT-0621875
UNII-K61870Z308
79-10-7
I14-92633
Carbomer 1342 (NF)
Carbomer 940 [USAN:NF]
Carbopol 1342 (TN)
Tox21_112372
F0001-2070
CAS-79-10-7
9003-01-4
9003-04-7
MCULE-9352227082
NCGC00166246-01
EINECS 201-177-9
11132-69-7
25987-55-7
29862-29-1
37241-23-9
39341-22-5
51142-25-7
54578-44-8
54990-82-8
55927-87-2
56747-65-0
59233-19-1
65742-16-7
71767-27-6
71767-28-7
76050-42-5
81031-52-9
82446-45-5
82446-46-6
87913-02-8
88650-89-9
ACRYLIC ACID, [1-14C]
UN 2218 (Salt/Mix)
Acrylic acid, p.a., 99%
101360-15-0
104625-85-6
104922-39-6
105913-47-1
125857-68-3
125857-69-4
131094-47-8
165724-08-3
168564-56-5
169799-28-4
170473-89-9
174594-09-3
230287-43-1
471251-42-0
746620-96-2
746620-98-4
1312-EP2270113A1
1312-EP2272935A1
1312-EP2275469A1
1312-EP2287940A1
1312-EP2289965A1
1312-EP2298753A1
1312-EP2305033A1
1312-EP2308857A1
1312-EP2308861A1
1312-EP2308865A1
1312-EP2308882A1
1312-EP2374784A1
1312-EP2374785A1
1313-EP2272537A2
1313-EP2289894A2
1313-EP2298743A1
1313-EP2308833A2
1313-EP2311840A1
1313-EP2371811A2
1313-EP2374787A1
2186-EP2277879A1
2186-EP2305636A1
2186-EP2311821A1
2186-EP2374787A1
3854-EP2270113A1
3854-EP2272849A1
3854-EP2272935A1
3854-EP2275414A1
3854-EP2275418A1
3854-EP2277565A2
3854-EP2277566A2
3854-EP2277567A1
3854-EP2277568A2
3854-EP2277569A2
3854-EP2277570A2
3854-EP2289879A1
3854-EP2292280A1
3854-EP2298753A1
3854-EP2302003A1
3854-EP2305219A1
3854-EP2305683A1
3854-EP2305684A1
3854-EP2308857A1
3854-EP2308858A1
3854-EP2309584A1
3854-EP2311816A1
3854-EP2311817A1
3854-EP2311831A1
3854-EP2311839A1
3854-EP2311840A1
3854-EP2314589A1
3854-EP2315303A1
3854-EP2316837A1
3854-EP2371803A1
3854-EP2372017A1
3854-EP2374538A1
3854-EP2374786A1
3854-EP2377842A1
3854-EP2377843A1
3854-EP2377847A1
Acrylic acid, 99%, stabilized 100g
MolPort-000-871-611
1265528-53-7
9003-04-7 (unspecified hydrochloride salt)
Acrylic acid, inhibited [UN2218] [Corrosive]
7446-81-3 (hydrochloride salt)
Poly(acrylic acid), 35 wt% soln. in water
9003-01-4 (Parent)
5698-98-6 (magnesium salt)
9003-03-6 (ammonium salt)
Block copolymer of sulfonated polystyrene and polyacrylic acid (MW 250,000)
5651-26-3 (silver salt)
Acrylic acid, inhibited [UN2218] [Corrosive]
10192-85-5 (potassium salt)
10604-69-0 (ammonium salt)
15743-20-1 (aluminum salt)
25987-55-7 (calcium salt)
Acrylic acid, anhydrous, contains 200 ppm MEHQ as inhibitor, 99%
14643-87-9 (zinc salt)
4-02-00-01455 (Beilstein Handbook Reference)
2-Propenoic acid, 2-methyl-, 2-hydroxyethyl ester, polymer with ethenyl acetate and 2-ethylhexyl 2-propenoate
58197-53-8 (cobalt(2+) salt)
6292-01-9 (calcium[2:1] salt)
51366-35-9 (calcium[2:1] salt.dihydrate)
55488-18-1 (iron(3+) salt)
Acrylic acid, SAJ first grade, >=97.0%, contains 190-210 ppm MEHQ as stabilizer
InChI=1/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5
IUPAC nameprop-2-enoic acid
SMILESC=CC(=O)O
InchiInChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)
FormulaC3H4O2
PubChem ID6581
Molweight72.063
LogP0.53
Atoms9
Bonds8
H-bond Acceptor2
H-bond Donor1
Chemical ClassificationAcids Alkenes carboxylic acids

mVOC Specific Details

Volatilization
A pKa of 4.26(1) indicates acrylic acid will exist almost entirely in the anion form at pH values of 5 to 9 and therefore volatilization from water surfaces and moist soil is not expected to be an important fate process(2). The potential for volatilization of acrylic acid from dry soil surfaces may exist(SRC) based upon a vapor pressure of 3.97 mm Hg(3).
Literature: (1) Riddick JA et al; Organic Solvents: Physical Properties and Methods of Purification. Techniques of Chemistry. 4th ed. New York, NY: Wiley-Interscience (1986) (2) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds, Boca Raton, FL: Lewis Publ (2000) (3) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals: Data Compilation. Design Inst Phys Prop Data, Amer Inst Chem Eng New York, NY: Hemisphere Pub Corp 5 Vol (1987)
Soil Adsorption
Koc values for acrylic acid have been reported as 6 in Washington clay/loam (29% sand, 42% silt, 29% clay, 3.39% organic carbon, pH 6.0), 9 in Canfield loam (45% sand, 42% silt, 13% clay, 4.58% organic carbon, pH 6.1), 29 in Ellsworth loam (35% sand, 40% silt, 25% clay, 1.42% organic carbon, pH 7.2), 137 in Tyner loamy sand (79% sand, 14% silt, 7% clay, 0.46% organic carbon, pH 5.2), and 33 in sandy loam sediment (53% sand, 28% silt, 19% clay, 1.23% organic carbon, pH 7.5)(1) According to a classification scheme(2), these Koc values suggest that acrylic acid is expected to have very high to high mobility in soil. The pKa of acrylic acid is 4.26(3), indicating that this compound will exist almost entirely in anion form in the environment and anions generally do not adsorb more strongly to soils containing organic carbon and clay than their neutral counterparts(4).
Literature: (1) Staples CA et al; Chemosphere 40: 29-38 (2000) (2) Swann RL et al; Res Rev 85: 17-28 (1983) (3) Riddick JA et al; Organic Solvents: Physical Properties and Methods of Purification. Techniques of Chemistry. 4th ed. New York, NY: Wiley-Interscience (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)
Vapor Pressure
PressureReference
3.97 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

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiTuber Aestivumn/aAgricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).Diaz et al., 2003
BacteriaClostridium Sp.n/aStotzky and Schenk, 1976
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiTuber Aestivumn/an/a
BacteriaClostridium Sp.n/an/a


2-methylpropanoic Acid

Mass-Spectra

Compound Details

Synonymous names
Dimethylacetate
Isobuttersaeure
Isobutyricacid
alpha-Methylpropanoate
alpha-Methylpropionate
Isobutanoate
Dimethylacetic acid
Isobutyrate
Isopropylformic acid
Kyselina isomaselna
methylpropionic acid
a-Methylpropanoate
a-Methylpropionate
alpha-Methylpropanoic acid
alpha-Methylpropionic acid
KQNPFQTWMSNSAP-UHFFFAOYSA-N
2-Methylpropionsaeure
Isobutanoic acid
ISOBUTYRIC ACID
isopropyl carboxylic acid
a-Methylpropanoic acid
a-Methylpropionic acid
NATURAL ISOBUTYRIC ACID
alpha-isobutyric acid
ALQ
ISB
iso-Butyrate
2-Propanecarboxylic acid
i-butyrate
Isobutyric acid, analytical standard
Nat.Isobutyric Acid
1iup
2-Methylpropanoic acid
2-Methylpropionic acid
AC1L1MVA
AC1Q5RPW
Iso-butyric acid
i-Butyric acid
.alpha.-Methylpropanoic acid
.alpha.-Methylpropionic acid
iso-C3H7COOH
2-methyl propanoic acid
2-methyl-propanoic acid
2-METHYL-PROPIONIC ACID
Kyselina isomaselna [Czech]
AC1Q1O87
Cenex RP b2
GTPL1060
Isobutyric acid (natural)
K400
KSC489M7N
Tenox EBP 2
Tenox IBP 2
Tenox IBP-2
2,2-dimethylacetic acid
Acetic acid, dimethyl-
UN2529
CTK3I9676
HMDB01873
I0103
2-Methyl Propionic Acic, Natural
ACMC-209ph0
CHEMBL108778
DB02531
Isobutyric acid, 99%
Methylpropanoic acid, 2-
NSC62780
Propanoic acid,2-methyl-
RP18490
WLN: QVY1&1
8LL210O1U0
bmse000439
C02632
HSDB 5228
ZINC901420
BBL011415
DTXSID4021636
Isobutyric acid, certified reference material, TraceCERT(R)
LS-2857
OR034208
OR249586
OR281996
OR342159
STL146521
Tenox IBP-2 Grain Pr
UN 2529
CHEBI:16135
DSSTox_CID_1636
UNII-8LL210O1U0
AN-23989
ANW-37282
Caswell No. 503AA
DSSTox_GSID_21636
KB-77935
NSC 62780
NSC-62780
Propanoic acid, 2-methyl-
Propionic acid, 2-methyl-
SC-23341
BB_SC-6843
DSSTox_RID_76250
LMFA01020071
MFCD00002658
AI3-24260
RTR-032122
Tenox IBP-2 Grain Pr.
TR-032122
AKOS000118733
EPA Pesticide Chemical Code 101502
BRN 0635770
FEMA No. 2222
FT-0625068
79-31-2
I14-10607
Z955123672
ETHYL, 1-CARBOXY-1-METHYL-
Tox21_201207
F2191-0099
PROPOXY, 2-METHYL-1-OXO-
CAS-79-31-2
Isobutyric acid, >=99%, FCC, FG
2597-39-9
MCULE-7783770647
NCGC00248957-01
NCGC00258759-01
EINECS 201-195-7
Isobutyric acid [UN2529] [Flammable liquid]
Isobutyric acid, natural, >=99%, FCC, FG
MolPort-001-783-185
996-30-5 (hydrochloride salt)
11047-EP2269610A2
11047-EP2270003A1
11047-EP2272841A1
11047-EP2275401A1
11047-EP2277848A1
11047-EP2289510A1
11047-EP2295055A2
11047-EP2298763A1
11047-EP2298772A1
11047-EP2308839A1
11047-EP2308858A1
11047-EP2311453A1
11047-EP2311816A1
11047-EP2311817A1
11047-EP2311822A1
11047-EP2316457A1
11047-EP2316458A1
11047-EP2316825A1
11047-EP2316826A1
11047-EP2316827A1
11047-EP2316828A1
11047-EP2371803A1
11047-EP2374538A1
11047-EP2374787A1
11047-EP2377843A1
88696-EP2287158A1
88696-EP2289876A1
88696-EP2295411A1
88696-EP2298777A2
88696-EP2305825A1
Isobutyric acid [UN2529] [Flammable liquid]
533-90-4 (calcium salt)
19455-20-0 (potassium salt)
22228-82-6 (ammonium salt)
Isobutyric acid, puriss. p.a., >=99.5%
4-02-00-00843 (Beilstein Handbook Reference)
InChI=1/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6
IUPAC name2-methylpropanoic acid
SMILESCC(C)C(=O)O
InchiInChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)
Formula(CH3)2CHCOOH
PubChem ID6590
Molweight88.106
LogP1.02
Atoms14
Bonds13
H-bond Acceptor2
H-bond Donor1
Chemical ClassificationAcids carboxylic acids

mVOC Specific Details

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

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


Pentanoic Acid

Mass-Spectra

Compound Details

Synonymous names
Butanecarboxylate
Valeriansaeure
Butanecarboxylic acid
Valeriansaure
Valerianate
VALERICACID
Kyselina valerova
NQPDZGIKBAWPEJ-UHFFFAOYSA-N
pentoate
Propylacetic acid
Valerate
Valerianic acid
1-Butanecarboxylate
PENTANOIC ACID
n-Pentanoate
pentoic acid
SHF
Valeric acid
1-Butanecarboxylic acid
n-Valerate
Pentanoic acid Valeric acid
Valeric acid normal
Valeric acid, pharmaceutical impurity standard
1-pentanoate
1ylv
n-BuCOOH
n-Pentanoic acid
n-Valeric acid
Valeric acid, analytical standard
GZK92PJM7B
1-pentanoic acid
AC1L1Q0L
Butane-1-carboxylic acid
Valeric acid, normal
n-C4H9COOH
SCHEMBL5886
UNII-GZK92PJM7B
GTPL1061
I841
KSC175S1B
Kyselina valerova [Czech]
ACMC-1B6Z8
C5:0
CTK0H5910
HMDB00892
WLN: QV4
CHEMBL268736
DB02406
Valeric acid, >=99%
bmse000345
C00803
HMS2267A03
HSDB 5390
Valeric acid, 99%
VALERIC ACID, N-
DTXSID7021655
LP066955
LS-3150
NSC406833
OR034483
OR282300
SBB053585
STL169350
BUTYL, 4-CARBOXY-
CHEBI:17418
DSSTox_CID_1655
AN-22558
ANW-16061
DSSTox_GSID_21655
KB-62217
SC-26694
TRA0071227
DSSTox_RID_76267
LMFA01010005
MFCD00004413
ZINC31500905
AI3-08657
NSC 406833
NSC-406833
RTR-002061
ST51046708
TR-002061
AKOS000118960
I04-1052
J-002298
Valeric acid ( Pentanoic acid )
BRN 0969454
FEMA No. 3101
FT-0651620
FT-0694066
FT-0695354
MLS001066335
SMR000471834
CH3-[CH2]3-COOH
Z955123768
Tox21_113414
Tox21_201561
Tox21_303030
109-52-4
F2191-0105
MCULE-2333640078
NCGC00183281-01
NCGC00183281-02
NCGC00256597-01
NCGC00259110-01
CAS-109-52-4
EINECS 203-677-2
Valeric acid, >=99%, FCC, FG
Valeric acid, 99% 100ml
12124-87-7
64118-37-2
MolPort-001-780-113
66993-EP2298772A1
66993-EP2305687A1
66993-EP2308839A1
66993-EP2374787A1
6106-41-8 (hydrochloride salt)
120630-EP2275401A1
120630-EP2284146A2
120630-EP2284147A2
120630-EP2298763A1
120630-EP2371805A1
556-38-7 (zinc salt)
19455-21-1 (potassium salt)
42739-38-8 (ammonium salt)
4-02-00-00868 (Beilstein Handbook Reference)
70268-41-6 (manganese(+2) salt)
InChI=1/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7
IUPAC namepentanoic acid
SMILESCCCCC(=O)O
InchiInChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)
FormulaC5H10O2
PubChem ID7991
Molweight102.133
LogP1.37
Atoms17
Bonds16
H-bond Acceptor2
H-bond Donor1
Chemical ClassificationAcids carboxylic acids

mVOC Specific Details

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

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


Heptanoic Acid

Mass-Spectra

Compound Details

Synonymous names
Heptansaeure
Oenanthsaeure
heptylate
MNWFXJYAOYHMED-UHFFFAOYSA-N
Enanthylic acid
Oenanthylic acid
Enanthic acid
HEPTANOIC ACID
Heptanoic Acid Natural
Hepthlic acid
Heptylic acid
Oenanthic acid
Heptanoic Acid Anion
Heptoic acid
SHV
1-Hexanecarboxylic acid
6-carboxyhexyl
Nat.Heptanoic Acid
sec-Heptanoic acid
AC1Q2VTO
Heptanoic acid, analytical standard
n-Heptanoic acid
Teat dip solution
Artec ultra conditioning teat dip
n-Heptoic acid
n-Heptylic acid
THE3YNP39D
1-heptanoic acid
ACMC-1C1QQ
SCHEMBL3564
UNII-THE3YNP39D
AC1L1Q92
Heptanoic acid (natural)
Hexacid C-7
KSC175K7J
NSC2192
C7:0
CTK0H5574
Heptanoic acid, >=97%
HMDB00666
WLN: QV6
6-CARBOXYHEXAN-2-YL
CHEMBL320358
DB02938
Heptanoic acid, 96%
Heptanoic acid, natural, FG
LS-526
RL00453
C17714
CCRIS 6042
HMS2267D15
HSDB 5546
DNC013611
DTXSID2021600
LP067438
LP097944
LP120512
NSC 2192
NSC-2192
OR034044
SBB053587
STL481898
CHEBI:45571
DSSTox_CID_1600
HEPTANOIC ACID (ENANTIC ACID)
ZINC1577199
AN-22645
ANW-16241
DSSTox_GSID_21600
KB-52382
TRA0079139
DSSTox_RID_76227
LMFA01010007
MFCD00004426
AI3-02073
NCIOpen2_005395
RTR-002226
ST51046282
TR-002226
AKOS000119950
Heptanoic acid, 97%, FG
Q-201191
S04-0165
BRN 1744723
FEMA No. 3348
FT-0626923
MLS002415755
SMR001261667
CH3-[CH2]5-COOH
Tox21_201830
Tox21_300342
111-14-8
F0001-0233
MCULE-1489137568
NCGC00091189-01
NCGC00091189-02
NCGC00091189-03
NCGC00254267-01
NCGC00259379-01
CAS-111-14-8
EINECS 203-838-7
Heptanoic acid, >=98.0% (GC)
Heptanoic acid, >=99.0% (GC)
MolPort-001-780-041
29267-EP2275419A2
29267-EP2284146A2
29267-EP2284147A2
29267-EP2284178A2
29267-EP2284179A2
29267-EP2298766A1
29267-EP2305687A1
29267-EP2311842A2
29267-EP2374787A1
4-02-00-00958 (Beilstein Handbook Reference)
E3F2CC4A-F2B5-4353-8922-355FA750FEAC
InChI=1/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9
IUPAC nameheptanoic acid
SMILESCCCCCCC(=O)O
InchiInChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)
FormulaCH3(CH2)5COOH
PubChem ID8094
Molweight130.187
LogP2.26
Atoms23
Bonds22
H-bond Acceptor2
H-bond Donor1
Chemical ClassificationAcids carboxylic acids

mVOC Specific Details

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

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