Results for:
chemical Classification: carboxylic acids

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
Microorganism:

Yes

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


10-methyldodecanoic Acid

Compound Details

Synonymous names
AC1MHZTN
10-Methyldodecanoic acid
10-methyllauric acid
10-methyl-dodecanoic acid
CTK5D9438
Dodecanoic acid,10-methyl-
AK386568
LP001202
SCHEMBL1333617
CHEBI:84872
CHM0006352
Dodecanoic acid, 10-methyl-
LMFA01020005
AKOS027378793
7416-57-1
(+)-10-methyl lauric acid
Microorganism:

Yes

IUPAC name10-methyldodecanoic acid
SMILESCCC(C)CCCCCCCCC(=O)O
InchiInChI=1S/C13H26O2/c1-3-12(2)10-8-6-4-5-7-9-11-13(14)15/h12H,3-11H2,1-2H3,(H,14,15)
FormulaC13H26O2
PubChem ID3014565
Molweight214.349
LogP4.77
Atoms41
Bonds40
H-bond Acceptor2
H-bond Donor1
Chemical ClassificationAcids carboxylic acids

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
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 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
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
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 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


11-methyldodecanoic Acid

Compound Details

Synonymous names
Isotridecanoic acid
SIOLDWZBFABPJU-UHFFFAOYSA-N
Isoundecylic acid
11-METHYLDODECANOICACID
AC1L1OTN
11-Methyldodecanoic acid
11-methyllauric acid
11-methyl-dodecanoic acid
CTK4F5765
SCHEMBL809936
i13:0
DTXSID1067099
LP001201
C13:0 iso
CHEBI:77359
iso-C13:0
ZINC2013445
AN-17760
13:0 iso
C-49845
MFCD00044078
LMFA01020006
DB-052971
11-Methyllauric acid, >=98%
ACM25448242
W-110634
FT-0635805
5681-98-1
EINECS 246-997-8
25448-24-2
79548-60-0
26403-18-9
Microorganism:

Yes

IUPAC name11-methyldodecanoic acid
SMILESCC(C)CCCCCCCCCC(=O)O
InchiInChI=1S/C13H26O2/c1-12(2)10-8-6-4-3-5-7-9-11-13(14)15/h12H,3-11H2,1-2H3,(H,14,15)
FormulaC13H26O2
PubChem ID33002
Molweight214.349
LogP4.77
Atoms41
Bonds40
H-bond Acceptor2
H-bond Donor1
Chemical ClassificationAcids carboxylic acids

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
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 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
Method


12-methyltetradecanoic Acid

Compound Details

Synonymous names
ANTEISOPENTADECANOIC ACID
12-Methyltetradecansaeure
Sarcinic acid
Aseanostatin P5
12-Methyl-tetradecansaeure
12-Methyltetradecanoic acid
AC1L2ITY
anteiso-C15
12-Methyl tetradecanoic acid
12-methyl-tetradecanoic acid
12-MTA
CTK8J2149
SCHEMBL397325
CHEMBL495852
C15:0ai
aC15:0
15:0ai
anteiso-C15:0
a15:0
C16665
HMS2267L13
anteiso-15:0
LP072281
15:0 anteiso
CHEBI:39251
KB-64806
Tetradecanoic acid, 12-methyl-
C-55310
LMFA01020008
MFCD00083664
12-Methyltetradecanoic acid; Sarcinic acid; Aseanostatin P5
MLS000517264
(+)-12-Methyltetradecanoic acid
SMR000127417
5502-94-3
NCGC00247048-01
(+)-12-methyl myristic acid
Microorganism:

Yes

IUPAC name12-methyltetradecanoic acid
SMILESCCC(C)CCCCCCCCCCC(=O)O
InchiInChI=1S/C15H30O2/c1-3-14(2)12-10-8-6-4-5-7-9-11-13-15(16)17/h14H,3-13H2,1-2H3,(H,16,17)
FormulaC15H30O2
PubChem ID21672
Molweight242.403
LogP5.65
Atoms47
Bonds46
H-bond Acceptor2
H-bond Donor1
Chemical ClassificationAcids carboxylic acids

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaBacteroides Fragilis ATCC 25285n/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
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaBacteroides Fragilis ATCC 25285n/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


12-methyltridecanoic Acid

Compound Details

Synonymous names
12-Methyltridecancarbonsaeure
YYVJAABUJYRQJO-UHFFFAOYSA-N
ISOMYRISTIC ACID
12-Methyltridecansaeure
Aseanostatin P1
12-methyltridecanoic acid
12-methyltridecylic acid
AC1LAU30
12-methyl-tridecanoic acid
CTK4F9326
SCHEMBL399776
Tridecanoic acid,12-methyl-
Tridecanoic acid, 12-methyl
i14:0
LP001207
ZINC2575042
iso-C14:0
CHEBI:43722
C14:0 iso
iso-14:0
DTXSID30181694
J1241I451J
(+)-Isomyristic acid
LMFA01020007
C-55244
Tridecanoic acid, 12-methyl-
NP-009323
UNII-J1241I451J
J-016708
MCULE-7115259280
2724-57-4
12-Methyltridecanoic acid, 98% (capillary GC)
MolPort-001-740-038
Microorganism:

Yes

IUPAC name12-methyltridecanoic acid
SMILESCC(C)CCCCCCCCCCC(=O)O
InchiInChI=1S/C14H28O2/c1-13(2)11-9-7-5-3-4-6-8-10-12-14(15)16/h13H,3-12H2,1-2H3,(H,15,16)
FormulaC14H28O2
PubChem ID520298
Molweight228.376
LogP5.21
Atoms44
Bonds43
H-bond Acceptor2
H-bond Donor1
Chemical ClassificationAcids carboxylic acids

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaMarine Streptomycete (isolate B6007)n/aStritzke et al., 2004
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaMarine Streptomycete (isolate B6007)n/an/a


13-methyltetradecanoic Acid

Compound Details

Synonymous names
isopentadecanoicacid
Subtilopentadecanoic acid
Isopentadecanoic acid
Isopentadecylic acid
ZOCYQVNGROEVLU-UHFFFAOYSA-N
13-METHYLTETRADECANOICACID
13-Methyl-tetradecansaeure
13-Methylmyristate
13-Methyltetradecanoic acid
13-methylmyristic acid
AC1L45HO
13-methyl-tetradecanoic acid
M09T9M1LTY
13-Methyl tetradecanoic acid
iso-C15
13-Mtd
UNII-M09T9M1LTY
Isopentadecanoic acid(7CI,9CI)
CTK1A1122
SCHEMBL366393
CHEMBL495851
LP001111
iso-C15:0
ZINC1911381
CHEBI:39250
i-C15:0
DTXSID90179552
15:0 iso
Tetradecanoic acid, 13-methyl-
KB-64810
i-15:0
LMFA01020009
C-55238
MFCD00083431
ACM50973096
J-015704
2485-71-4
13-Methylmyristic acid, >=98% (capillary GC)
27836-87-9
50973-09-6
Microorganism:

Yes

IUPAC name13-methyltetradecanoic acid
SMILESCC(C)CCCCCCCCCCCC(=O)O
InchiInChI=1S/C15H30O2/c1-14(2)12-10-8-6-4-3-5-7-9-11-13-15(16)17/h14H,3-13H2,1-2H3,(H,16,17)
FormulaC15H30O2
PubChem ID151014
Molweight242.403
LogP5.65
Atoms47
Bonds46
H-bond Acceptor2
H-bond Donor1
Chemical ClassificationAcids carboxylic acids

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaBacteroides Fragilis ATCC 25285n/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
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaBacteroides Fragilis ATCC 25285n/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


14-methylhexadecanoic Acid

Compound Details

Synonymous names
FXUKWLSZZHVEJD-UHFFFAOYSA-N
14-METHYLHEXADECANOIC ACID
AC1L2JXW
14-Methylpalmitic acid
14-methyl-hexadecanoic acid
CTK5A9553
Hexadecanoic acid,14-methyl-
SCHEMBL347119
LP001220
CHEBI:84874
Hexadecanoic acid, 14-methyl-
LMFA01020011
MFCD00214328
5918-29-6
(+)-14-methyl palmitic acid
Microorganism:

Yes

IUPAC name14-methylhexadecanoic acid
SMILESCCC(C)CCCCCCCCCCCCC(=O)O
InchiInChI=1S/C17H34O2/c1-3-16(2)14-12-10-8-6-4-5-7-9-11-13-15-17(18)19/h16H,3-15H2,1-2H3,(H,18,19)
FormulaC17H34O2
PubChem ID22207
Molweight270.457
LogP6.54
Atoms53
Bonds52
H-bond Acceptor2
H-bond Donor1
Chemical ClassificationAcids carboxylic acids

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaMarine Streptomycete (isolate B6007)n/aStritzke et al., 2004
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 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 ES14B-3An/aBrondz and Olsen, 1991
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaMarine Streptomycete (isolate B6007)n/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 Oralis ES14B-3An/an/a
BacteriaPrevotella Oralis ES15-2n/an/a
BacteriaPrevotella Oralis ES4-Bn/an/a
BacteriaPrevotella Oris ES14B-3An/an/a


14-methylpentadecanoic Acid

Compound Details

Synonymous names
Isohexadecanoic acid
ZONJATNKKGGVSU-UHFFFAOYSA-N
ISOPALMITIC ACID
14-Methylpentadecanoic acid
AC1L1VE6
14-methyl-pentadecanoic acid
14-methyl pentadecylic acid
CTK1C0863
SCHEMBL398305
DTXSID9067726
LP001113
CHEBI:84890
ZINC4557091
Pentadecanoic acid, 14-methyl-
C-55228
LMFA01020010
ACM32844670
NP-013874
W-110827
Isopalmitic acid, >=98% (capillary GC)
MCULE-2401625440
4669-02-7
EINECS 251-256-7
70518-67-1
32844-67-0
68199-95-1
MolPort-003-958-813
Microorganism:

Yes

IUPAC name14-methylpentadecanoic acid
SMILESCC(C)CCCCCCCCCCCCC(=O)O
InchiInChI=1S/C16H32O2/c1-15(2)13-11-9-7-5-3-4-6-8-10-12-14-16(17)18/h15H,3-14H2,1-2H3,(H,17,18)
FormulaC16H32O2
PubChem ID36247
Molweight256.43
LogP6.1
Atoms50
Bonds49
H-bond Acceptor2
H-bond Donor1
Chemical ClassificationAcids carboxylic acids

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaMarine Streptomycete (isolate B6007)n/aStritzke et al., 2004
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 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
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaMarine Streptomycete (isolate B6007)n/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 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


Compound Details

Synonymous names
15-Methyl-9-hexadecenoic acid
SCHEMBL5373043
Microorganism:

Yes

IUPAC name
SMILES
Inchi
Formula
PubChem ID9795386
Molweight268.441
LogP6.18
Atoms51
Bonds50
H-bond Acceptor2
H-bond Donor1
Chemical Classificationcarboxylic acids alkenes

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaMarine Streptomycete (isolate B6007)n/aStritzke et al., 2004
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaMarine Streptomycete (isolate B6007)n/an/a


15-methylhexadecanoic Acid

Compound Details

Synonymous names
Isoheptadecanoic acid
IIUXHTGBZYEGHI-UHFFFAOYSA-N
isomargaric acid
15-Methylhexadecanoic acid
iso-margaric acid
15-Methylpalmitic acid
AC1L4VM1
AC1Q5W9P
15-methyl-hexadecanoic acid
15-Methyl hexadecanoic acid
Z8I04ZY2JB
15-methyl palmitic acid
UNII-Z8I04ZY2JB
CTK4D0405
SCHEMBL346565
Hexadecanoic acid,15-methyl-
i17:0
LP001117
iso-C17:0
ZINC4557076
CHEBI:70850
i-C17:0
Hexadecanoic acid, 15-methyl-
DTXSID60166853
i-17:0
LMFA01020012
MFCD00083427
C-55222
J-009708
C17:0 (iso)
1603-03-8
15-Methylpalmitic acid, >=98% (capillary GC)
Microorganism:

Yes

IUPAC name15-methylhexadecanoic acid
SMILESCC(C)CCCCCCCCCCCCCC(=O)O
InchiInChI=1S/C17H34O2/c1-16(2)14-12-10-8-6-4-3-5-7-9-11-13-15-17(18)19/h16H,3-15H2,1-2H3,(H,18,19)
FormulaC17H34O2
PubChem ID164860
Molweight270.457
LogP6.54
Atoms53
Bonds52
H-bond Acceptor2
H-bond Donor1
Chemical ClassificationAcids carboxylic acids

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaMarine Streptomycete (isolate B6007)n/aStritzke et al., 2004
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
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaMarine Streptomycete (isolate B6007)n/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


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
Microorganism:

Yes

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


2-methylbutanoic Acid

Mass-Spectra

Compound Details

Synonymous names
Ethylmethylacetate
Methylbutyricacid
Ethylmethylacetic acid
Methylethylacetic acid
cavity conditioner
Methylbutyric acid
WLAMNBDJUVNPJU-UHFFFAOYSA-N
alpha-Methylbutyric acid
GC Conditioner
2-Ethylpropionate
2-Methylbutyrate
2-methylbutans
Active valeric acid
Methyl butyric acid
2-Ethylpropionic acid
2-Methylbutanoic acid
AC1Q5RQD
alpha-methyl butyric Acid
2-Methybutyric acid
2-METHYLBUTYRIC ACID
DL-2-Methylbutyrate
ethyl methyl acetic acid
NATURAL 2-METHYLBUTYRIC ACID
2-Methyl Butyrate
AC1L1QQ8
AC1Q2S2W
ACMC-20apgr
butane-2-carboxylic acid
Valeric acid, active
.alpha.-Methylbutyric acid
2-methyl-butanoic acid
2-Methylbutyric acid, analytical standard
DL-2-Methylbutyric acid
PAA170
PAA20 cpd
PAA60 cpd
2-Methyl butyric acid
2-methyl-butyric acid
Carbomer 941
carbomer-934
Carbopol 910
Carbopol 934
Carbopol 974P
KSC174S5L
Pemulen TR-1
Pemulen TR-2
2-Methyl-Butyric Acid Anion
Butanoic acid, methyl-
D-2-Methyl Butyrate
DL-2-Methy Butyrate
NSC7304
SCHEMBL49960
Carbomer 1342
Carbopol 1342
CTK0H4955
DL-ALPHA-METHYL-N-BUTYRIC ACID
HMDB02176
M0181
Butanoicacid, 2-methyl-
D-2-Methyl Butyric acid
DL-2-Methy Butyric acid
RP18771
VC31128
2-Methylbutyric acid (natrual)
C18319
HMS2270O06
LTBB002136
AM802977
CHEMBL1160012
DTXSID5021621
LS-2915
NSC 7304
NSC-7304
OR129719
OR129720
OR206578
2-METHYLBUTANOIC ACID (DL)
2-Methylbutyric acid (VAN)
A811487
CHEBI:37070
DSSTox_CID_1621
Nat. 2-Methyl Butyric Acid
2-Methylbutyric acid, 98%
AB1011869
AK-77434
AN-21587
AN-22760
AN-49786
ANW-16971
Butanoic acid, 2-methyl-
DSSTox_GSID_21621
KB-25100
LS-14739
Polymer of acrylic acid, cross-linked with allyl ethers of pentaerythritol
SC-22738
TRA0047814
Butyric acid, 2-methyl-
DSSTox_RID_76241
LMFA01020072
MFCD00002669
AI3-24202
CS-W001942
DB-003300
KB-231694
RTR-032178
RTR-033536
ST24028102
TR-032178
TR-033536
(1)-2-Methylbutyric acid
AKOS000121120
AKOS016843247
Carbomer 934 [USAN]
Carbomer 934p [USAN]
Carbomer 940 [USAN]
I04-0220
J-509893
Polymer of acrylic acid, cross-linked with allyl ethers of sucrose or pentaerythritol
(+)-2-methylbutanoic acid
(RS)-2-methyl-butyric acid
BRN 1098537
FEMA No. 2695
FT-0604458
FT-0605255
FT-0671578
MLS001055480
SMR000112113
I04-12788
Polymer of 2-propenoic acid, cross-linked with allyl ethers of pentaerythritol
2-Methylbutyric acid, >=98%, FG
Tox21_201807
Tox21_303584
116-53-0
600-07-7
F0001-0289
Z1245580532
Polymer of 2-propenoic acid, cross-linked with allyl ethers of sucrose or pentaerythritol
MCULE-5615925204
NCGC00090971-01
NCGC00090971-02
NCGC00257513-01
NCGC00259356-01
Polymer of 2-propenoic acid, cross-linked with allyl ethers of sucrose
(+/-)-2-Methylbutyrate
2-Methylbutyric acid; ( inverted exclamation markA)-2-Methylbutyric acid
CAS-116-53-0
EINECS 204-145-2
EINECS 209-982-7
(+/-)-2-Methylbutyric acid
MolPort-001-779-742
MolPort-039-193-764
Butyric acid, 2-methyl- (6CI,8CI)
(.+/-.)-2-Methylbutanoic acid
Butanoic acid, 2-methyl-, (S)-
Polymer of acrylic acid, cross-linked with allyl ethers of pentaerythritol. Molecular weight is approximately 750,000
4-02-00-00889 (Beilstein Handbook Reference)
Butanoic acid, 2-methyl-, (+ -)
Polymer of acrylic acid, cross-linked with allyl ethers of sucrose or pentaerythritol. Molecular weight is approximately 3,000,000
(+/-)-2-Methylbutyric acid, natural, >=98%, FG
Polymer of acrylic acid, cross-linked with allyl ethers of sucrose. Molecular weight is approximately 3,000,000
The viscosity of a neutralized 1.0 percent aqueous dispersion of Carbomer 1342 is between 9,500 and 26,500 centipoises
Microorganism:

Yes

IUPAC name2-methylbutanoic acid
SMILESCCC(C)C(=O)O
InchiInChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)
FormulaC5H10O2
PubChem ID8314
Molweight102.133
LogP1.46
Atoms17
Bonds16
H-bond Acceptor2
H-bond Donor1
Chemical ClassificationAcids carboxylic acids esters

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaStaphylococcus Aureusn/aPreti et. al., 2009
BacteriaSerratia Spp. B675n/aBruce et al., 2004
FungiSaccharomyces Cerevisiae Y1001n/aBruce et al., 2004
BacteriaStaphylococcus Aureusn/aHettinga et al., 2008
BacteriaClostridium Difficileoutbreak 2006 UKRees et al 2016
BacteriaLactobacillus Paracasei LSL 248nanaPogačić et al., 2016
BacteriaStaphylococcus AureusNational collection of type cultures (NCTC) UKTait et al., 2014
BacteriaStaphylococcus EpidermidisDSMZVerhulst et al. 2010
BacteriaStaphylococcus Sciuriattract Episyrphus balteatus; induced E. balteatus ovipositionfrom the gut flora of pea aphid Acyrthosiphon pisum honeydewLeroy et al., 2011
BacteriaStaphylococcus Xylosusn/aSchulz and Dickschat, 2007
FungiAspergillus UstusPolizzi et al., 2012
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
BacteriaStigmatella Aurantiaca DW4/3-1n/aDickschat et al., 2005_5
Fungi Muscodor AlbusEzra et al. 2006
Fungi Penicillium SppEzra et al. 2006
Fungi Polysporus SulfureusEzra et al. 2006
BacteriaCorynebacterium Striatum RV2clinical isolateLemfack et al. 2016
BacteriaCorynebacterium Striatum V6894clinical isolateLemfack et al. 2016
BacteriaStaphylococcus Epidermidis ATCC 12228Lemfack et al. 2016
BacteriaStaphylococcus Epidermidis ATCC 14990clinical isolate,noseLemfack et al. 2016
BacteriaStaphylococcus Epidermidis DSM 3269clinical isolate,catheterLemfack et al. 2016
BacteriaStaphylococcus Epidermidis RP62Aclinical isolate,catheterLemfack et al. 2016
BacteriaStaphylococcus Haemolyticus CCM 2729clinical isolate,human skinLemfack et al. 2016
BacteriaStaphylococcus Intermedius 9Sclinical isolateLemfack et al. 2016
BacteriaStaphylococcus Saccharolyticus B5709clinical isolateLemfack et al. 2016
BacteriaStaphylococcus Schleiferi DSMZ 4807clinical isolateLemfack et al. 2016
BacteriaStaphylococcus Schleiferi H34clinical isolateLemfack et al. 2016
BacteriaStaphylococcus Schleiferi V431clinical isolateLemfack et al. 2016
BacteriaStaphylococcus Sciuri ATCC 29061Southernflying squirrel skinLemfack et al. 2016
BacteriaStaphylococcus Sciuri H4286clinical isolateLemfack et al. 2016
BacteriaStaphylococcus Sciuri ORclinical isolateLemfack et al. 2016
BacteriaStaphylococcus Sciuri V405clinical isolateLemfack et al. 2016
BacteriaStaphylococcus Sciuri Yclinical isolateLemfack et al. 2016
BacteriaStaphylococcus Warneri CCM 2730clinical isolate,human skinLemfack et al. 2016
BacteriaCollimonas Pratensis TER91narhizosphere of Marram grass in sandy dune soils, NetherlandsGarbeva et al., 2014
BacteriaMycobacterium Bovisn/aMCNerney et al., 2018
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaStaphylococcus AureusBlood agar/chocolate blood agaHS-SPME/GC-MS
BacteriaSerratia Spp. B675n/an/a
FungiSaccharomyces Cerevisiae Y1001n/an/a
BacteriaStaphylococcus AureusMilkHS-SPME/GC-MS
BacteriaClostridium Difficilebrain heart infusionGCxGC-TOF-MSyes
BacteriaLactobacillus Paracasei LSL 248curd-based broth mediumGC/MSYes
BacteriaStaphylococcus Aureusblood/choclate agarGC-Ms flame photometric detectorno
BacteriaStaphylococcus EpidermidisCLSA, charcoal, GC-MSno
BacteriaStaphylococcus Sciuri874 liquid mediumSPME-GC/MS
BacteriaStaphylococcus Xylosusn/an/a
FungiAspergillus Ustusmalt extract agar (MEA), wallpaper, plasterboardSPME/GC-MS
BacteriaAzospirillum Brasilense CdTSASPME-GCno
BacteriaBacillus Pumilus ES4TSASPME-GCno
BacteriaStigmatella Aurantiaca DW4/3-1n/an/a
Fungi Muscodor Albusno
Fungi Penicillium Sppno
Fungi Polysporus Sulfureusno
BacteriaCorynebacterium Striatum RV2brain heart infusion mediumPorapak / GC/MSno
BacteriaCorynebacterium Striatum V6894brain heart infusion mediumPorapak / GC/MSno
BacteriaStaphylococcus Epidermidis ATCC 12228brain heart infusion mediumPorapak / GC/MSno
BacteriaStaphylococcus Epidermidis ATCC 14990brain heart infusion mediumPorapak / GC/MSno
BacteriaStaphylococcus Epidermidis DSM 3269brain heart infusion mediumPorapak / GC/MSno
BacteriaStaphylococcus Epidermidis RP62Abrain heart infusion mediumPorapak / GC/MSno
BacteriaStaphylococcus Haemolyticus CCM 2729brain heart infusion mediumPorapak / GC/MSno
BacteriaStaphylococcus Intermedius 9Sbrain heart infusion mediumPorapak / GC/MSno
BacteriaStaphylococcus Saccharolyticus B5709brain heart infusion mediumPorapak / GC/MSno
BacteriaStaphylococcus Schleiferi DSMZ 4807brain heart infusion mediumPorapak / GC/MSno
BacteriaStaphylococcus Schleiferi H34brain heart infusion mediumPorapak / GC/MSno
BacteriaStaphylococcus Schleiferi V431brain heart infusion mediumPorapak / GC/MSno
BacteriaStaphylococcus Sciuri ATCC 29061brain heart infusion mediumPorapak / GC/MSno
BacteriaStaphylococcus Sciuri H4286brain heart infusion mediumPorapak / GC/MSno
BacteriaStaphylococcus Sciuri ORbrain heart infusion mediumPorapak / GC/MSno
BacteriaStaphylococcus Sciuri V405brain heart infusion mediumPorapak / GC/MSno
BacteriaStaphylococcus Sciuri Ybrain heart infusion mediumPorapak / GC/MSno
BacteriaStaphylococcus Warneri CCM 2730brain heart infusion mediumPorapak / GC/MSno
BacteriaCollimonas Pratensis TER91sand containing artificial root exudatesGC/MSNo
BacteriaMycobacterium BovisLoewenstein-Jensen mediaHeadspace analyze / SIFT-MS and TD-GC-MS.


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
Microorganism:

Yes

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


2-methylhexanoic Acid

Mass-Spectra

Compound Details

Synonymous names
Methylhexanoic acid
CVKMFSAVYPAZTQ-UHFFFAOYSA-N
CVKMFSAVYPAZTQ-UHFFFAOYSA-
alpha-methylhexanoic acid
alpha-Methylcaproic acid
2-Methylhexanoicacid
2-Hexanecarboxylic acid
2-METHYLHEXANOIC ACID
2-Methylcaproic acid
AC1L2GQ0
.alpha.-Methylcaproic acid
2-methyl-hexanoic acid
2-methyl hexanoic acid
AC1Q2V84
KSC492M7R
Hexanoic acid, methyl-
SCHEMBL22555
M0947
CTK3J2678
SBB072714
LP065699
DTXSID9044241
CHEMBL1789229
ACMC-209k28
KB-25119
DSSTox_GSID_44241
LS-75337
Hexanoic acid, 2-methyl-
ANW-30270
AN-21048
2-Methylhexanoic acid, 99%
DSSTox_CID_24241
MFCD00002674
DSSTox_RID_80132
ACN-S004135
LMFA01020080
DB-070642
RT-000898
ST45029001
AKOS009158603
(-)-2-methylhexanoic acid
FT-0613050
FEMA No. 3191
BRN 1721227
I14-16341
2-Methylhexanoic acid, >=99%, FG
Tox21_302640
MCULE-7933263354
NCGC00256711-01
4536-23-6
EINECS 224-883-9
22160-12-9
CAS-4536-23-6
104490-70-2
MolPort-001-788-496
InChI=1/C7H14O2/c1-3-4-5-6(2)7(8)9/h6H,3-5H2,1-2H3,(H,8,9)
Microorganism:

Yes

IUPAC name2-methylhexanoic acid
SMILESCCCCC(C)C(=O)O
InchiInChI=1S/C7H14O2/c1-3-4-5-6(2)7(8)9/h6H,3-5H2,1-2H3,(H,8,9)
FormulaC7H14O2
PubChem ID20653
Molweight130.187
LogP2.35
Atoms23
Bonds22
H-bond Acceptor2
H-bond Donor1
Chemical Classificationcarboxylic acids

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
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
FungiTuber Aestivumn/an/a
FungiTuber Melanosporumn/an/a


2-methylpentanoic Acid

Mass-Spectra

Compound Details

Synonymous names
Methylpropylacetic acid
OVBFMEVBMNZIBR-UHFFFAOYSA-N
alpha-Methylvaleric acid
2-METHYLVALERICACID
Kyselina 2-methylvalerova
2-Pentanecarboxylic acid
2-Methylpentanoic acid
AC1Q5RQQ
AC1Q2UJI
AC1L1OJJ
2-METHYLVALERIC ACID
2-methyl-pentanoic acid
.alpha.-Methylvaleric acid
2-methyl valeric acid
KSC203S7N
Pentanoic acid, methyl-
6829AC
NSC8406
CTK1A3976
M0610
Kyselina 2-methylvalerova [Czech]
SCHEMBL148477
ACMC-209s8o
2-Methyl-n-valeric acid
DTXSID9021633
SBB065915
CHEMBL1204680
LS-2967
OR252189
NSC 8406
NSC-8406
OR019860
OR133634
AK112842
DSSTox_CID_1633
DSSTox_GSID_21633
2-Methylvaleric acid, 98%
TRA0016584
n-C3H7CH(CH3)COOH
Pentanoic acid, 2-methyl-
ANW-40870
AN-24455
( inverted exclamation markA)-2-Methylvaleric acid
DSSTox_RID_76247
Valeric acid, 2-methyl-
MFCD00002671
LMFA01020074
AI3-26042
ST24022351
KB-173843
TR-030237
KB-173570
RTR-030237
AKOS000120958
AKOS016843863
I04-0840
W-100103
FT-0613070
WLN: QVY3 & 1
FEMA No. 2754
BRN 1720655
97-61-0
Z955123722
Tox21_200935
CAS-97-61-0
NCGC00258489-01
NCGC00248880-01
MCULE-7779384365
EINECS 202-594-9
27936-41-0
22160-39-0
2-Methylpentanoic acid, >=98%, FCC, FG
MolPort-001-791-362
4-02-00-00942 (Beilstein Handbook Reference)
Microorganism:

Yes

IUPAC name2-methylpentanoic acid
SMILESCCCC(C)C(=O)O
InchiInChI=1S/C6H12O2/c1-3-4-5(2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
FormulaC6H12O2
PubChem ID7341
Molweight116.16
LogP1.91
Atoms20
Bonds19
H-bond Acceptor2
H-bond Donor1
Chemical Classificationcarboxylic acids

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
Fungi Fistulina HepaticaWu et al 2005
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
Fungi Fistulina Hepaticano


2-methylsulfanylacetic Acid

Compound Details

Synonymous names
methylmercaptoacetic acid
methylsulfenylacetic acid
HGTBAIVLETUVCG-UHFFFAOYSA-N
methylsulfanyl acetic acid
2-methylsulfanylacetic acid
MTG
2-Methylthioacetic acid
UMV7E1UCUX
AC1Q5WSQ
S-methyl-thioglycolic acid
UNII-UMV7E1UCUX
(Methylthio)acetic acid
AC1Q4H9U
ACMC-20aplh
(Methylsulfanyl)acetic acid #
AC1L2P07
2-(methylsulfanyl)acetic acid
(methylthio) acetic acid
8228AD
SCHEMBL44558
2-(methylthio)acetic acid
CTK3J7237
STR05301
ZINC901663
acetic acid,(methylthio)-
C03173
SBB053570
OR035996
NSC263480
CHEBI:47870
C-5074
DTXSID10179195
SC-52319
(Methylthio)acetic acid, 99%
Acetic acid, (methylthio)-
MFCD00075444
NSC-263480
TR-031923
ST51028400
RTR-031923
NSC 263480
DB-016680
AKOS000264309
Acetic acid,2-(methylthio)-
J-015532
I04-5112
FT-0604987
F8881-5056
MCULE-7003418159
2444-37-3
EINECS 219-483-6
MolPort-000-157-541
Microorganism:

Yes

IUPAC name2-methylsulfanylacetic acid
SMILESCSCC(=O)O
InchiInChI=1S/C3H6O2S/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)
FormulaC3H6O2S
PubChem ID75551
Molweight106.14
LogP0.39
Atoms12
Bonds11
H-bond Acceptor2
H-bond Donor1
Chemical Classificationcarboxylic acids sulfur compounds thioethers

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiTuber Magnatumn/aItalian geographical areas (Umbria, Piedmont)Gioacchini et al., 2008
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiTuber Magnatumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)


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
Microorganism:

Yes

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-methoxyhexadecanoic Acid

Compound Details

Synonymous names
2-Methoxyhexadecanoate
2-Methoxyhexadecanoic acid
DL-alpha-Methoxypalmitic acid
AC1LCVL2
2-methoxy-hexadecanoic acid
C13947
SCHEMBL3321796
CHEBI:34295
M-3543
LMFA01080009
Microorganism:

Yes

IUPAC name2-methoxyhexadecanoic acid
SMILESCCCCCCCCCCCCCCC(C(=O)O)OC
InchiInChI=1S/C17H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(20-2)17(18)19/h16H,3-15H2,1-2H3,(H,18,19)
FormulaC17H34O3
PubChem ID656825
Molweight286.456
LogP6.03
Atoms54
Bonds53
H-bond Acceptor3
H-bond Donor1
Chemical Classificationcarboxylic acids ethers

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaCarnobacterium Divergens 9Pn/aErcolini et al., 2009
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaCarnobacterium Divergens 9Pn/an/a


3-hydroxypentadecanoic Acid

Compound Details

Synonymous names
3-hydroxypentadecanoic acid
3-hydroxy-pentadecanoic acid
AC1L4A9W
Pentadecanoic acid,3-hydroxy-
CTK4G8995
SCHEMBL311217
AK401943
LP001216
LMFA01050183
MFCD00210306
ACM32602703
AKOS027383861
32602-70-3
Microorganism:

Yes

IUPAC name3-hydroxypentadecanoic acid
SMILESCCCCCCCCCCCCC(CC(=O)O)O
InchiInChI=1S/C15H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-14(16)13-15(17)18/h14,16H,2-13H2,1H3,(H,17,18)
FormulaC15H30O3
PubChem ID182089
Molweight258.402
LogP4.58
Atoms48
Bonds47
H-bond Acceptor3
H-bond Donor2
Chemical ClassificationAcids Alcohols carboxylic acids

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaPorphyromonas Endodontalis HG 181 (H 11a-e)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
Method


3-hydroxy-15-methylhexadecanoic Acid

Compound Details

Synonymous names
3-Hmhd
AC1L4PJ0
AC1Q1PD0
3-Hydroxy-15-methylhexadecanoate
3-hydroxy-15-methylhexadecanoic acid
CTK4F5913
LP109165
SCHEMBL1358207
Hexadecanoic acid,3-hydroxy-15-methyl-
Hexadecanoic acid, 3-hydroxy-15-methyl-
25491-28-5
Microorganism:

Yes

IUPAC name3-hydroxy-15-methylhexadecanoic acid
SMILESCC(C)CCCCCCCCCCCC(CC(=O)O)O
InchiInChI=1S/C17H34O3/c1-15(2)12-10-8-6-4-3-5-7-9-11-13-16(18)14-17(19)20/h15-16,18H,3-14H2,1-2H3,(H,19,20)
FormulaC17H34O3
PubChem ID161495
Molweight286.456
LogP5.31
Atoms54
Bonds53
H-bond Acceptor3
H-bond Donor2
Chemical ClassificationAcids Alcohols carboxylic acids

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaBacteroides Fragilis ATCC 25285n/aBrondz and Olsen, 1991
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
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaBacteroides Fragilis ATCC 25285n/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