Results for:
PubChem ID: 8158

Nonanoic Acid

Mass-Spectra

Compound Details

Synonymous names
Pelargonsaeure
NoEthaCoEa
Nonansaeure
FBUKVWPVBMHYJY-UHFFFAOYSA-N
Nonanoate
Pelargon
pergonate
nonans
Pelargonic acid
1-octanecarboxylate
n-Pelargonate
NONANOIC ACID
Pelargic acid
pergonic acid
Caprylic-Capric Acid
IioA inverted question markuEa
KNA
Nonoic acid
Nonylic acid
1-Octanecarboxylic acid
8-carboxyoctyl
n-Nonoate
n-Nonylate
Nonanoic Acid Anion
1-Octanecarboxyic acid
n-pelargonic acid
Nonanoic acid, analytical standard
1-nonanoate
n-Nonanoic acid
n-Nonylic acid
3sz1
n-Nonoic acid
1-nonanoic acid
AC1L1QE7
AC1Q2VX7
AC1Q5W5X
Acid C9
octan-1 carboxylic acid
Pelargon [Russian]
Cirrasol 185A
Hexacid C-9
KSC175A3N
C9H18O2
SCHEMBL21966
C9:0
CTK0H5036
HMDB00847
N0288
P0952
QSPL 030
WLN: QV8
ACMC-2099ce
Caprylic-Capric Acid 658
CHEMBL108436
Nonanoic acid, >=97%
NSC62787
Pelargonic Acid 1202
97SEH7577T
bmse000499
C01601
Emery 1202
Emery 1203
Emery's L-114
Emfac 1202
HMS2269L08
HSDB 5554
Nonanoic acid, 96%
BBL027459
DTXSID3021641
Jsp000917
LP067835
LP097946
LS-2986
SBB058693
STL372710
A802476
CHEBI:29019
DSSTox_CID_1641
UNII-97SEH7577T
ZINC1529234
AN-43106
ANW-16380
DSSTox_GSID_21641
KB-58725
NSC 62787
NSC-62787
BB_SC-7262
DSSTox_RID_76255
Fatty acids, C8-1O
LMFA01010009
MFCD00004433
AI3-04164
CCG-231471
NCIOpen2_000142
NCIOpen2_000179
NCIOpen2_001763
NCIOpen2_002882
NCIOpen2_003483
RTR-002359
ST51037369
TR-002359
AKOS000118981
BB_SC-07262
EPA Pesticide Chemical Code 217500
Nonanoic acid, >=96%, FG
Q-201488
S04-0163
BRN 1752351
Fatty acids, C6-12
Fatty acids, C8-10
FEMA No. 2784
FT-0660055
FT-0695195
MLS001066339
SMR000112203
CH3-[CH2]7-COOH
Tox21_202426
Tox21_300022
112-05-0
NONANOIC ACID MFC9 H18 O2
Z1258948135
Nonanoic acid, natural, 98%, FG
Emery 1202 (Salt/Mix)
MCULE-4736597375
NCGC00164328-01
NCGC00164328-02
NCGC00164328-03
NCGC00253958-01
NCGC00259975-01
CAS-112-05-0
EINECS 203-931-2
EINECS 273-086-2
58253-02-4
68937-75-7
MolPort-000-881-522
83478-EP2305655A2
14047-60-0 (hydrochloride salt)
5112-16-3 (cadmium salt)
23282-34-0 (potassium salt)
7640-78-0 (zinc salt)
29813-38-5 (calcium salt)
4-02-00-01018 (Beilstein Handbook Reference)
F57B4D17-8824-403B-AE1B-FA425608BB39
InChI=1/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11
Microorganism:

Yes

IUPAC namenonanoic acid
SMILESCCCCCCCCC(=O)O
InchiInChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)
FormulaC9H18O2
PubChem ID8158
Molweight158.241
LogP3.14
Atoms29
Bonds28
H-bond Acceptor2
H-bond Donor1
Chemical ClassificationAcids carboxylic acids

mVOC Specific Details

Boiling Point
DegreeReference
254.5 deg CLide, D.R. CRC Handbook of Chemistry and Physics 86TH Edition 2005-2006. CRC Press, Taylor & Francis, Boca Raton, FL 2005, p. 3-398
Volatilization
A pKa of 4.95(1) indicates nonanoic 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). Nonanoic acid is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 1.65X10-3 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 nonanoic acid is estimated as 1,700 for the free acid(SRC), using a log Kow of 3.42(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that undissociated nonanoic acid is expected to have low mobility in soil. The pKa of nonanoic acid is 4.95(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) 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
1.65X10-3 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
MS-MS Spectrum 4715 - EI-B (HITACHI M-80) Positive
MS-MS Spectrum 4721 - LC-ESI-QQ (API3000, Applied Biosystems) 50V Negative
MS-MS Spectrum 14196
MS-MS Spectrum 201705
MS-MS Spectrum 14197
MS-MS Spectrum 4716 - EI-B (HITACHI M-80B) Positive
MS-MS Spectrum 1194 - Quattro_QQQ 25V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 4720 - LC-ESI-QQ (API3000, Applied Biosystems) 40V Negative
MS-MS Spectrum 4719 - LC-ESI-QQ (API3000, Applied Biosystems) 30V Negative
MS-MS Spectrum 7525
MS-MS Spectrum 14195
MS-MS Spectrum 4718 - LC-ESI-QQ (API3000, Applied Biosystems) 20V Negative
MS-MS Spectrum 1193 - Quattro_QQQ 10V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 7524
MS-MS Spectrum 4717 - LC-ESI-QQ (API3000, Applied Biosystems) 10V Negative
MS-MS Spectrum 7523
MS-MS Spectrum 1195 - Quattro_QQQ 40V Positive delivery=Flow_Injection analyzer=Triple_Quad
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
BacteriaAlpha Proteobacteria GroupStimulation of oviposition, directing egg laying to favorable habitat of Aedes aegypti.Ponnusamy et al., 2008
BacteriaClostridium Difficileoutbreak 2006 UKRees et al 2016
BacteriaGamma ProteobacteriaStimulation of oviposition, directing egg laying to favorable habitat of Aedes aegypti.Ponnusamy et al., 2008
BacteriaLactobacillus Casei NCIB 8010n/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
BacteriaAlpha Proteobacteria Groupn/an/a
BacteriaClostridium Difficilebrain heart infusionGCxGC-TOF-MSyes
BacteriaGamma Proteobacterian/an/a
BacteriaLactobacillus Casei NCIB 8010n/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