Results for:
PubChem ID: 8892

Hexanoic Acid

Mass-Spectra

Compound Details

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

Yes

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

mVOC Specific Details

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

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