Results for:
PubChem ID: 8892

Hexanoic Acid

Mass-Spectra

Compound Details

Synonymous names
HEXANOIC ACID
Caproic acid
142-62-1
n-Caproic acid
n-Hexanoic acid
Capronic acid
Butylacetic acid
Pentylformic acid
1-Hexanoic acid
Hexoic acid
n-Hexylic acid
n-Hexoic acid
Pentiformic acid
1-Pentanecarboxylic acid
Pentanecarboxylic acid
Hexacid 698
Hexylic acid
Kyselina kapronova
Hexanoic acid (natural)
FEMA No. 2559
Acid C6
NSC 8266
CCRIS 1347
HSDB 6813
EINECS 205-550-7
UNII-1F8SN134MX
BRN 0773837
1F8SN134MX
C6:0
DTXSID7021607
CHEBI:30776
AI3-07701
NSC8266
NSC-8266
MFCD00004421
NCIOpen2_005355
CHEMBL14184
CH3-[CH2]4-COOH
DTXCID101607
68603-84-9
1-PENTANE CARBOXYLIC ACID
EC 205-550-7
butylacetate
capronate
hexylate
pentylformate
4-02-00-00917 (Beilstein Handbook Reference)
hexanoic acid (caproic acid)
n-caproate
n-hexoate
n-hexylate
NSC-35598
HEXANOIC ACID (CAPROIC ACID)
1-hexanoate
1-pentanecarboxylate
70248-25-8
CH3-(CH2)4-COOH
Kyselina kapronova [Czech]
CAS-142-62-1
58454-02-7
UN2829
Hexanoic
hexansäure
2-Butylacetic acid
6NA
EINECS 274-509-3
fatty acid 6:0
Caproic Acid,(S)
ethyl 4-butanoic acid
Hexanoic acid, 99%
methyl 5-pentanoic acid
Pentane-1-carboxylic acid
Hexanoic acid, >=99%
n-C5H11COOH
Hexanoic acid Caproic acid
bmse000351
SCHEMBL3867
WLN: QV5
CH3(CH2)4COOH
CAPROIC ACID [HSDB]
CAPROIC ACID [INCI]
HEXANOIC ACID [FCC]
HEXANOIC ACID [FHFI]
N-CAPROIC ACID [MI]
Propyl, 3-carboxy-1-ethyl-
BDBM16433
DTXSID301311019
Hexanoic acid, analytical standard
STR10048
EINECS 267-013-3
EINECS 271-676-4
Tox21_201517
Tox21_300406
FA 6:0
LMFA01010006
Hexanoic acid, >=98%, FCC, FG
AKOS000119844
FA(6:0)
MCULE-1671810139
Caproic acid [UN2829] [Corrosive]
Hexanoic acid, natural, >=98%, FCC
NCGC00248020-01
NCGC00248020-02
NCGC00254504-01
NCGC00259067-01
Hexanoic acid, purum, >=98.0% (GC)
Hexanoic acid 10 microg/mL in Acetonitrile
H0105
Hexanoic acid, natural, >=98%, FCC, FG
NS00003820
EN300-21589
C01585
EC 271-676-4
CAPROIC ACID (CONSTITUENT OF SAW PALMETTO)
Q422597
J-007673
25401AB4-1ECB-481F-AC91-EAAFC9329BDD
CAPROIC ACID (CONSTITUENT OF SAW PALMETTO) [DSC]
Z104503532
InChI=1/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8
56279-38-0
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
LogP1.9
Atoms8
Bonds4
H-bond Acceptor2
H-bond Donor1
Chemical Classificationacids carboxylic acids organic acids
CHEBI-ID30776
Supernatural-IDSN0096264

mVOC Specific Details

Boiling Point
DegreeReference
205.8 °C peer reviewed
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
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaBurkholderia CepaciaNANADryahina et al. 2016
ProkaryotaPseudomonas AeruginosaNANADryahina et al. 2016
ProkaryotaStaphylococcus AureusNANADryahina et al. 2016
ProkaryotaStenotrophomonas MaltophiliaNANADryahina et al. 2016
ProkaryotaEscherichia ColiNANADixon et al. 2022
EukaryotaSaccharomyces CerevisiaeNATejero Rioseras et al. 2017
EukaryotaGoffeauzyma Gilvescensinhibitory and promoting effects on the growth of different microorganismsisolate from Saxifraga cespitosa, Ny-Ålesund (Svalbard Archipelago, Arctic); CCTCC (China Center for Type Culture Collection, Wuhan, Hubei, China)Niu et al. 2022
EukaryotaCystobasidium Laryngisinhibitory and promoting effects on the growth of different microorganismsisolate from Cerasticum arcticum, Ny-Ålesund (Svalbard Archipelago, Arctic); CCTCC (China Center for Type Culture Collection, Wuhan, Hubei, China)Niu et al. 2022
ProkaryotaClostridium Sp.n/aNAStotzky and Schenck 1976
ProkaryotaAzospirillum Brasilensepromotion of performance of Chlorella sorokiniana Shihculture collection DSMZ 1843Amavizca et al. 2017
ProkaryotaBacillus Pumiluspromotion of performance of Chlorella sorokiniana ShihNAAmavizca et al. 2017
ProkaryotaEscherichia Colipromotion of performance of Chlorella sorokiniana ShihNAAmavizca et al. 2017
ProkaryotaPeptococcus Nigerclinical exudatesJulak et al. 2003
ProkaryotaPeptostreptococcus Anaerobiusclinical exudatesJulak et al. 2003
ProkaryotaPeptostreptococcus Asaccharolyticusclinical exudatesJulak et al. 2003
ProkaryotaPeptostreptococcus Prevotiiclinical exudatesJulak et al. 2003
EukaryotaCandida Albicansclinical exudatesJulak et al. 2003
ProkaryotaStreptomyces Sp.n/aNASchulz and Dickschat 2007
ProkaryotaLactobacillus Casein/aNATracey and Britz 1989
ProkaryotaLactobacillus Plantarumn/aNATracey and Britz 1989
ProkaryotaPediococcus Damnosusn/aNATracey and Britz 1989
ProkaryotaLeuconostoc Cremorisn/aNATracey and Britz 1989
ProkaryotaLeuconostoc Dextranicumn/aNATracey and Britz 1989
ProkaryotaLactococcus Lactisn/aNATracey and Britz 1989
ProkaryotaLeuconostoc Mesenteroidesn/aNATracey and Britz 1989
ProkaryotaLeuconostoc Paramesenteroidesn/aNATracey and Britz 1989
ProkaryotaOenococcus Oenin/aNATracey and Britz 1989
ProkaryotaLactobacillus ParacaseinaMajorero cheesePogačić et al. 2016
EukaryotaGanoderma Lucidumnasaprophytic on deciduous treesCampos Ziegenbein et al. 2006
EukaryotaSpongiporus Leucomallellusnasaprophytic mostly on wet, old pinesCampos Ziegenbein et al. 2006
ProkaryotaLentilactobacillus BuchneriNANASquara et al. 2022
ProkaryotaLacticaseibacillus ParacaseiNANASquara et al. 2022
EukaryotaZygosaccharomyces RouxiiNANAPei et al. 2022
EukaryotaSaccharomyces CerevisiaeNANAHarris et al. 2021
EukaryotaCryptococcus WieringaeNANAMozūraitis et al. 2022
EukaryotaPichia KudriavzeviiNANAMozūraitis et al. 2022
EukaryotaPichia FermentansNANAMozūraitis et al. 2022
EukaryotaSaccharomyces ParadoxusNANAMozūraitis et al. 2022
ProkaryotaStaphylococcus EquorumNANAToral et al. 2021
ProkaryotaPeribacillus Sp.NANAToral et al. 2021
ProkaryotaLactobacillus PlantarumNANAZhang et al. 2022
EukaryotaWickerhamomyces AnomalusNANAShi et al. 2022
Bacillus ThuringiensisKoilybayeva et al. 2023
Saccharomyces CerevisiaeJi et al. 2024
Lactobacillus PlantarumMa et al. 2023
Pediococcus AcidilacticiMockus et al. 2024
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaBurkholderia CepaciaNBSIFT-MSno
ProkaryotaBurkholderia CepaciaBHISIFT-MSno
ProkaryotaBurkholderia CepaciaMHBSIFT-MSno
ProkaryotaPseudomonas AeruginosaBHISIFT-MSno
ProkaryotaPseudomonas AeruginosaMHBSIFT-MSno
ProkaryotaPseudomonas AeruginosaNBSIFT-MSno
ProkaryotaStaphylococcus AureusNBSIFT-MSno
ProkaryotaStaphylococcus AureusMHBSIFT-MSno
ProkaryotaStaphylococcus AureusBHISIFT-MSno
ProkaryotaStenotrophomonas MaltophiliaBHISIFT-MSno
ProkaryotaStenotrophomonas MaltophiliaMHBSIFT-MSno
ProkaryotaStenotrophomonas MaltophiliaNBSIFT-MSno
ProkaryotaEscherichia ColiLBTD/GC-MSno
EukaryotaSaccharomyces Cerevisiaeyeast nitrogen base, 2% glucoseSESI-HRMSno
EukaryotaGoffeauzyma Gilvescensartificial nectar mediaGC-MSno
EukaryotaCystobasidium Laryngisartificial nectar mediaGC-MSno
ProkaryotaClostridium Sp.n/an/ano
ProkaryotaAzospirillum BrasilenseTSASPME-GCno
ProkaryotaBacillus PumilusTSASPME-GCno
ProkaryotaEscherichia ColiTSASPME-GCno
ProkaryotaPeptococcus Nigerpeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaPeptostreptococcus Anaerobiuspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaPeptostreptococcus Asaccharolyticuspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaPeptostreptococcus Prevotiipeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
EukaryotaCandida Albicanspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaStreptomyces Sp.n/an/ano
ProkaryotaLactobacillus Casein/an/ano
ProkaryotaLactobacillus Plantarumn/an/ano
ProkaryotaPediococcus Damnosusn/an/ano
ProkaryotaLeuconostoc Cremorisn/an/ano
ProkaryotaLeuconostoc Dextranicumn/an/ano
ProkaryotaLactococcus Lactisn/an/ano
ProkaryotaLeuconostoc Mesenteroidesn/an/ano
ProkaryotaLeuconostoc Paramesenteroidesn/an/ano
ProkaryotaOenococcus Oenin/an/ano
ProkaryotaLactobacillus Paracaseicurd-based broth mediumGC/MSyes
EukaryotaGanoderma LucidumnaGC/MSno
EukaryotaSpongiporus LeucomallellusnaGC/MSno
ProkaryotaLentilactobacillus Buchnerimaize silageHS-SPME coupled with GC-TOF MSno
ProkaryotaLacticaseibacillus Paracaseimaize silageHS-SPME coupled with GC-TOF MSno
EukaryotaZygosaccharomyces RouxiiYPD mediumGC-MSno
EukaryotaSaccharomyces Cerevisiaemalt extract brothHS-SPME with GC-MSno
EukaryotaCryptococcus WieringaeYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaPichia KudriavzeviiYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaPichia FermentansYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaSaccharomyces ParadoxusYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
ProkaryotaStaphylococcus EquorumMOLPHS-SPME-GC/MSno
ProkaryotaPeribacillus Sp.MOLPHS-SPME-GC/MSno
ProkaryotaLactobacillus Plantarumchickpea milkUHPLC/MSno
EukaryotaWickerhamomyces Anomalusmedium consisted of glucose (20 g/l), peptone (5 g/l), agar (20 g/l) and amoxicillin (1 g/l)SPME with GC-MSno
EukaryotaWickerhamomyces Anomalussolid-state fermentation starter culture DaquSPME coupled with GC-MSno
Bacillus Thuringiensisbacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)GC–MSno
Saccharomyces CerevisiaeSauce Meat during StorageSPME–GC–MSno
Lactobacillus Plantarumtuna cooking liquidHS-SPME-GC/MSno
Pediococcus Acidilacticilentils (Lens culinaris)SPME/ICP-MSno