Results for:
PubChem ID: 379

Octanoic Acid

Mass-Spectra

Compound Details

Synonymous names
octanoic acid
caprylic acid
124-07-2
n-octanoic acid
Octylic acid
n-caprylic acid
octoic acid
n-octylic acid
n-Octoic acid
1-heptanecarboxylic acid
Enantic acid
Octic acid
C-8 acid
Caprylsaeure
Kaprylsaeure
Acido octanoico
Hexacid 898
FEMA No. 2799
Acide octanoique
Acidum octanocium
Kyselina kaprylova
Octansaeure
1-octanoic acid
C8:0
Caprylic acid (natural)
capryloate
NSC 5024
NSC-5024
Kortacid-0899
octylate
OCTANOIC ACID (CAPRYLIC ACID)
Emery 657
CCRIS 4689
HSDB 821
Prifac 2901
Prifac-2901
CHEBI:28837
Lunac 8-95
acidum octanoicum
Acidum octanocium [Latin]
EDENOR C 8-98-100
EINECS 204-677-5
UNII-OBL58JN025
Acid C8
BRN 1747180
OBL58JN025
Kortacid 0899
DTXSID3021645
n-octic acid
AI3-04162
Lunac 8-98
Caprylic acid-8-13C
Octanoic acid-7-13C
MFCD00004429
CH3-[CH2]6-COOH
DTXCID501645
NSC5024
EC 204-677-5
4-02-00-00982 (Beilstein Handbook Reference)
n-caprylate
n-octoate
n-octylate
Caprylic acid (NF)
287111-08-4
287111-23-3
NCGC00090957-01
Octanoic acid (USAN)
0ctanoic acid
1-heptanecarboxylate
Acidum octanocium (Latin)
CAPRYLIC ACID [NF]
OCTANOIC ACID (II)
OCTANOIC ACID [II]
OCTANOIC ACID [USAN]
68937-74-6
CH3-(CH2)6-COOH
OCTANOIC ACID (MART.)
OCTANOIC ACID [MART.]
CAPRYLIC ACID (USP-RS)
CAPRYLIC ACID [USP-RS]
CAPRYLIC ACID (EP IMPURITY)
CAPRYLIC ACID [EP IMPURITY]
CAPRYLIC ACID (EP MONOGRAPH)
CAPRYLIC ACID [EP MONOGRAPH]
Acide octanoique [French]
Acido octanoico [Spanish]
Kyselina kaprylova [Czech]
Octanoic acid [USAN:INN]
CAS-124-07-2
287111-06-2
caprylsaure
caprylic-acid
n-octanoicacid
octanic acid
Copper as octanoate
fatty acid 8:0
n-heptanecarboxylic acid
Octanoic acid, ?99%
Heptane-1-carboxylic acid
Octanoic acid, >=98%
Octanoic acid, >=99%
bmse000502
CAPRYLIC ACID [MI]
SCHEMBL3933
WLN: QV7
NCIOpen2_002902
NCIOpen2_009358
Octanoic acid (USAN/INN)
OCTANOIC ACID [INN]
CAPRYLIC ACID [INCI]
OCTANOIC ACID [FHFI]
OCTANOIC ACID [HSDB]
MLS002415762
Octanoic acid, >=96.0%
caprylic acid (octanoic acid)
CAPRYLIC ACID [VANDF]
IS_D15-OCTANOIC ACID
CHEMBL324846
GTPL4585
NAA 82
Octanoic acid, >=98%, FG
QSPL 011
QSPL 184
OCTANOIC ACID [WHO-DD]
HMS2270A23
Octanoic acid, analytical standard
STR10050
Tox21_111045
Tox21_201279
Tox21_300345
BDBM50485608
FA 8:0
LMFA01010008
s6296
STL282742
AKOS000118802
Octanoic acid, natural, >=98%, FG
USEPA/OPP Pesticide Code:128919
DB04519
FA(8:0)
MCULE-5193957469
Octanoic acid, for synthesis, 99.5%
NCGC00090957-02
NCGC00090957-03
NCGC00090957-04
NCGC00090957-05
NCGC00254446-01
NCGC00258831-01
BP-27909
HY-41417
SMR001252279
CS-0016549
NS00008861
O0027
EN300-21305
C06423
D05220
Q409564
SR-01000865607
CAPRYLIC ACID (CONSTITUENT OF SAW PALMETTO)
J-005040
SR-01000865607-2
BRD-K35170555-001-07-9
Z104495238
CAPRYLIC ACID (CONSTITUENT OF SAW PALMETTO) [DSC]
Octanoic acid, certified reference material, TraceCERT(R)
43FDA9D7-2300-41E7-A373-A34F25B81553
Caprylic acid, European Pharmacopoeia (EP) Reference Standard
Caprylic acid, United States Pharmacopeia (USP) Reference Standard
Caprylic Acid (Octanoic Acid), Pharmaceutical Secondary Standard; Certified Reference Material
Microorganism:

Yes

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
Molweight144.21
LogP3
Atoms10
Bonds6
H-bond Acceptor2
H-bond Donor1
Chemical Classificationacids carboxylic acids organic acids
CHEBI-ID28837
Supernatural-IDSN0422278

mVOC Specific Details

Boiling Point
DegreeReference
239 °C peer reviewed
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
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaStreptococcus PneumoniaeNANAKaeslin et al. 2021
EukaryotaSaccharomyces CerevisiaeNATejero Rioseras et al. 2017
EukaryotaCandida AlbicansATCC MYA-2876, American Type Culture CollectionCosta et al. 2020
EukaryotaCandida GlabrataATCC 90030, American Type Culture CollectionCosta et al. 2020
EukaryotaCandida TropicalisATCC 750, American Type Culture CollectionCosta et al. 2020
ProkaryotaPantoea Vagansantifungal effect on the growth of Alternaria alternata, Corynespora cassiicola and Stemphylium lycopersici (pathogens of tomato plants)leaves of tomato plants (Elpida F1, Enza Zaden) with symptoms of Gray leaf spotLópez et al. 2021
ProkaryotaChromobacterium Vacciniiantifungal activity against Trichoderma sp. MWU14-9201, Phoma sp. MWU-UMCS9302, Colletotrichum sp. MWU-UMCS9301, Coleophoma sp. MWU-UMCS9305 and Phytophthora cinnamomi R001isolate from cultivated cranberry bog soils in Massachusetts (USA)Ebadzadsahrai et al. 2020
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
EukaryotaGanoderma Lucidumnasaprophytic on deciduous treesCampos Ziegenbein et al. 2006
EukaryotaSpongiporus Leucomallellusnasaprophytic mostly on wet, old pinesCampos Ziegenbein et al. 2006
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
EukaryotaSaccharomyces CerevisiaeNANAHarris et al. 2021
EukaryotaSaccharomyces EubayanusNANAMardones et al. 2022
EukaryotaAureobasidium PullulansNANAMozūraitis et al. 2022
EukaryotaHanseniaspora UvarumNANAMozūraitis et al. 2022
EukaryotaPichia KudriavzeviiNANAMozūraitis et al. 2022
EukaryotaPichia MembranifaciensNANAMozūraitis et al. 2022
EukaryotaSaccharomyces ParadoxusNANAMozūraitis et al. 2022
ProkaryotaStaphylococcus EquorumNANAToral et al. 2021
ProkaryotaPeribacillus Sp.NANAToral et al. 2021
EukaryotaWickerhamomyces AnomalusNANAShi et al. 2022
ProkaryotaBacillus SubtilisNANALee et al. 2023
EukaryotaSaccharomyces EubayanusNANAUrbina et al. 2020
EukaryotaSaccharomyces CerevisiaeNANAZhao et al. 2022
EukaryotaSaturnispora DiversaNANAZhao et al. 2022
Bacillus ThuringiensisKoilybayeva et al. 2023
Bacillus ToyonensisKoilybayeva et al. 2023
Bacillus CereusKoilybayeva et al. 2023
Bacillus SafensisKoilybayeva et al. 2023
Saccharomyces CerevisiaePeng et al. 2023
Pediococcus AcidilacticiMockus et al. 2024
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaStreptococcus PneumoniaeBHISESI-MSno
EukaryotaSaccharomyces Cerevisiaeyeast nitrogen base, 2% glucoseSESI-HRMSno
EukaryotaCandida AlbicansYGC mediaHS-SPME/GC-GC-ToFMSno
EukaryotaCandida GlabrataYGC mediaHS-SPME/GC-GC-ToFMSno
EukaryotaCandida TropicalisYGC mediaHS-SPME/GC-GC-ToFMSno
ProkaryotaPantoea VagansTYB mediaGC-MSno
ProkaryotaChromobacterium VacciniiKing media B (KMB)SBSE-TD-GC×GC-TOF-MSno
ProkaryotaAzospirillum BrasilenseTSASPME-GCno
ProkaryotaBacillus PumilusTSASPME-GCno
ProkaryotaEscherichia ColiTSASPME-GCno
EukaryotaGanoderma LucidumnaGC/MSno
EukaryotaSpongiporus LeucomallellusnaGC/MSno
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
EukaryotaSaccharomyces Cerevisiaemalt extract brothHS-SPME with GC-MSno
EukaryotaSaccharomyces EubayanusYPD agar media (yeast extract 1%, peptone 2%, glucose 2% and agar 2%)HS‐SPME‐GC‐MSno
EukaryotaAureobasidium PullulansYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaHanseniaspora UvarumYPD-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 MembranifaciensYPD-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
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
ProkaryotaBacillus SubtilisTryptone soy broth (TSB)HPLCno
EukaryotaSaccharomyces Eubayanusbeer wortHS-SPME-GC-MSno
EukaryotaSaccharomyces Cerevisiaesynthetic grape juiceHS-SPMEno
EukaryotaSaturnispora Diversasynthetic grape juiceHS-SPMEno
Bacillus Thuringiensisbacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)GC–MSno
Bacillus Toyonensisbacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)GC–MSno
Bacillus Cereusbacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)GC–MSno
Bacillus Safensisbacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)GC–MSno
Saccharomyces Cerevisiaesea buckthorn juiceHS-SPME-GC–MS/UHPLC–MSno
Pediococcus Acidilacticilentils (Lens culinaris)SPME/ICP-MSno