Results for:
chemical Classification: carboxylic acids

2,3-dihydroxy-3-methylpentanoic Acid

Compound Details

Synonymous names
2,3-Dihydroxy-3-methylpentanoic acid
562-43-6
2,3-dihydroxy-3-methylvalerate
2,3-dihydroxy-3-methylpentanoate
4,5-dideoxy-3-c-methylpentonic acid
pentonic acid, 4,5-dideoxy-3-C-methyl-
valeric acid, 2,3-dihydroxy-3-methyl-
2,3-dihydroxy-3-methyl-pentanoic acid
2,3-Dihydroxy-3-Methyl-Valeric acid
alpha,beta-dihydroxy-beta-methylvaleric acid
SCHEMBL42928
CHEBI:882
DTXSID00971589
2,3-dihydroxy-3-methylvaleric acid
2,3-Dihydroxy-3-methylpentanoicacid
LMFA01050469
AKOS006376279
PD042062
C04104
EN300-725116
Q2823199
Z1205494592
Microorganism:

Yes

IUPAC name2,3-dihydroxy-3-methylpentanoic acid
SMILESCCC(C)(C(C(=O)O)O)O
InchiInChI=1S/C6H12O4/c1-3-6(2,10)4(7)5(8)9/h4,7,10H,3H2,1-2H3,(H,8,9)
FormulaC6H12O4
PubChem ID8
Molweight148.16
LogP-0.4
Atoms10
Bonds3
H-bond Acceptor4
H-bond Donor3
Chemical Classificationorganic acids carboxylic acids acids
CHEBI-ID882
Supernatural-IDSN0282310

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaStreptococcus PneumoniaeNANAKaeslin et al. 2021
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaStreptococcus PneumoniaeBHISESI-MSno


2-oxopentanedioic Acid

Compound Details

Synonymous names
2-ketoglutaric acid
2-Oxopentanedioic acid
328-50-7
2-oxoglutaric acid
alpha-ketoglutaric acid
alpha-ketoglutarate
2-oxoglutarate
Oxoglutaric acid
Oxoglutarate
alpha Ketoglutarate
2-Oxo-1,5-pentanedioic acid
oxogluric acid
Pentanedioic acid, 2-oxo-
Alphaketoglutaric acid
alpha-Oxoglutaric acid
a-ketoglutaric acid
Oxoglurate
Glutaric acid, 2-oxo-
Glutaric acid, alpha keto
2-ketoglutarate
2-Oxo-Glutaric Acid
Pentanedioic acid, oxo-
ketoglutaric acid
Bis(L-arginin)-2-oxoglutarat
Oxoglurate [INN]
.alpha.-Ketoglutaric acid
AI3-26938
378-50-7
MFCD00004165
NSC 17391
alpha-Ketoglutaric acid alpha
2-oxo-pentanedioic acid
alpha-keto-Glutaric acid
NSC17391
.alpha.-Oxoglutaric acid
NSC-17391
17091-15-5
CHEMBL1686
34410-46-3
DTXSID5033179
CHEBI:30915
Glutaric acid, 2-oxo- (8CI)
8ID597Z82X
2-oxopentanedionate
2-Ketoglutaricacid
Pentanedioic acid, 2-oxo-, sodium salt
DTXCID3013179
alpha ketoglutaric acid
AKG
CAS-328-50-7
2-oxo-pentanedioicaci
997-43-3
EINECS 206-330-3
alpha-Ketoglutaricum acidum
UNII-8ID597Z82X
3ouj
4nro
4oct
4qkd
4usi
keto glutaric acid
2-oxoglutaric-acid
.alpha.-ketoglutarate
alpha-oxo-glutaric acid
alpha -ketoglutaric acid
alpha-Oxopentanedioic acid
2-Oxo-1,5-pentanedioate
bmse000064
bmse000801
bmse000937
SCHEMBL7400
NCIStruc1_001710
NCIStruc2_000215
ALFA-KETOGLUTARIC ACID
A-KETOGLUTARICUM ACIDUM
Glutaric acid, .alpha.-keto-
GTPL3636
OXOGLURIC ACID [MART.]
OXOGLURIC ACID [WHO-DD]
NCI17391
Pentanedioic acid, 2-oxo- (9CI)
Tox21_110016
Tox21_200918
BBL010614
BDBM50303766
CCG-37641
NCGC00013225
s6237
STK002174
2-OXOPENTANEDIOIC ACID [FHFI]
A-KETOGLUTARICUM ACIDUM [HPUS]
AKOS000120908
CS-W014352
DB02926
DB03806
DB08845
HY-W013636
.ALPHA.-KETOGLUTARIC ACID [MI]
NCGC00013225-01
NCGC00013225-02
NCGC00013225-03
NCGC00013225-04
NCGC00013225-05
NCGC00013225-06
NCGC00090946-01
NCGC00090946-02
NCGC00258472-01
alpha-Ketoglutaric acid, >=99.0% (T)
AS-12579
NCI60_001411
SY004310
DB-048280
AM20090486
K0005
NS00013803
EN300-18049
C00026
D70548
K-2400
SBI-0053864.0002
AB00640269-03
A855282
Q306140
alpha-Ketoglutaric acid, >=98.5% (NaOH, titration)
BRD-K89712525-001-02-1
Z57127547
F2191-0182
15118487-024F-412C-9995-24E8E6CA72EF
InChI=1/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10
alpha-Ketoglutaric acid, BioReagent, suitable for cell culture, suitable for insect cell culture
Microorganism:

Yes

IUPAC name2-oxopentanedioic acid
SMILESC(CC(=O)O)C(=O)C(=O)O
InchiInChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)
FormulaC5H6O5
PubChem ID51
Molweight146.1
LogP-0.9
Atoms10
Bonds4
H-bond Acceptor5
H-bond Donor2
Chemical Classificationorganic acids ketones carboxylic acids acids
CHEBI-ID30915
Supernatural-IDSN0191752

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
Saccharomyces CerevisiaeQin et al. 2024
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
Saccharomyces Cerevisiaefermentation of mulberry wineHS-SPME-GC-MSno


3,4-dihydroxybenzoic Acid

Mass-Spectra

Compound Details

Synonymous names
3,4-DIHYDROXYBENZOIC ACID
protocatechuic acid
99-50-3
Protocatehuic acid
4-Carboxy-1,2-dihydroxybenzene
protocatechuate
4,5-Dihydroxybenzoic acid
Benzoic acid, 3,4-dihydroxy-
3,4-dihydroxybenzoate
CCRIS 6291
protocatechuicacid
EINECS 202-760-0
UNII-36R5QJ8L4B
MFCD00002509
NSC 16631
BRN 1448841
36R5QJ8L4B
DTXSID4021212
CHEBI:36062
PROTOCATECHOIC ACID
NSC-16631
Catechol-4-carboxylic Acid
3, 4-Dihydroxybenzoic acid
CHEMBL37537
MLS000737807
DTXCID601212
FEMA NO. 4430
PROTOCATECHUIC ACID (PCA)
DIHYDROXYBENZOIC ACID, 3,4-
1ykp
DROXIDOPA METABOLITE (PROTOCATECHOIC ACID)
3,4-Dihydroxy Benzoic Acid
NSC16631
DB03946
SMR000528167
C00230
D-3487
Hypogallic acid
b-Resorcylate
beta-Resorcylate
ProtocatechicAcid
b-resorcylic acid
4fht
Protacatechuic Acid
ZINCSELENITE
Carbohydroquinonic acid
cid_72
Protocatechuic Acid,(S)
Protocatechuic acid (M1)
bmse000328
3,4-dihydroxy-benzoic acid
3,4-dihydroxybenzoic acid (protocatechuic acid)
SCHEMBL39435
3,4-Dihydroxybenzoate, VIII
Pyrocatechol-4-carboxylic Acid
PROTOCATECHUIC ACID [MI]
HMS2270A17
KUC104409N
HY-N0294
Tox21_200167
BBL012232
BDBM50100861
s3975
STL163570
AKOS000119632
AC-9617
CCG-207950
CS-6092
KSC-10-128
MCULE-8964889860
CAS-99-50-3
NCGC00246757-01
NCGC00246757-02
NCGC00257721-01
3,4-DIHYDROXYBENZOIC ACID [INCI]
AS-10808
SY014104
DB-021903
AM20060767
NS00014667
3,4-Dihydroxybenzoic acid, >=97.0% (T)
EN300-21544
3,4-Dihydroxybenzoic acid, analytical standard
F11285
3,4-dihydroxybenzoate;3,4-Dihydroxybenzoic acid
A846038
AE-562/40524392
Q418599
976C8CCE-B25D-4E0A-9A6F-3CEEA7A6964F
Z104501142
3,4-Dihydroxybenzoic acid, Vetec(TM) reagent grade, 97%
PROTOCATECHOIC ACID (CONSTITUENT OF MARITIME PINE)
Protocatechuic acid, primary pharmaceutical reference standard
PROTOCATECHOIC ACID (CONSTITUENT OF MARITIME PINE) [DSC]
Protocatechuic acid, United States Pharmacopeia (USP) Reference Standard
InChI=1/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11
1225528-47-1
Microorganism:

No

IUPAC name3,4-dihydroxybenzoic acid
SMILESC1=CC(=C(C=C1C(=O)O)O)O
InchiInChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)
FormulaC7H6O4
PubChem ID72
Molweight154.12
LogP1.1
Atoms11
Bonds1
H-bond Acceptor4
H-bond Donor3
Chemical Classificationacids aromatic compounds carboxylic acids phenols benzenoids organic acids
CHEBI-ID36062
Supernatural-IDSN0457823

mVOC Specific Details

MS-Links
1D-NMR-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaAgaricus Bisporusnanortheast PortugalReis et al. 2012
EukaryotaPleurotus Ostreatusnanortheast PortugalReis et al. 2012
EukaryotaPleurotus Eryngiinanortheast PortugalReis et al. 2012
EukaryotaLentinula Edodesnanortheast PortugalReis et al. 2012
EukaryotaAgaricus BisporusnaKoreaKim et al. 2008
EukaryotaFlammulina VelutipesnaKoreaKim et al. 2008
EukaryotaLentinus EdodesnaKoreaKim et al. 2008
EukaryotaAgaricus BlazeinaKoreaKim et al. 2008
EukaryotaSparassis CrispanaKoreaKim et al. 2008
EukaryotaGanoderma LucidumnaKoreaKim et al. 2008
EukaryotaInonotus ObliquusnaKoreaKim et al. 2008
EukaryotaPhellinus LinteusnaKoreaKim et al. 2008
EukaryotaMeripilus Giganteusscavenging abilityFruska Gora low mountain chain, northern SerbiaKaraman et al. 2010
EukaryotaLaetiporus Sulphureusscavenging abilityFruska Gora low mountain chain, northern SerbiaKaraman et al. 2010
EukaryotaCoriolus Versicolorscavenging abilityFruska Gora low mountain chain, northern SerbiaKaraman et al. 2010
EukaryotaGanoderma Applanatumscavenging abilityFruska Gora low mountain chain, northern SerbiaKaraman et al. 2010
EukaryotaPanus Tigrinusscavenging abilityFruska Gora low mountain chain, northern SerbiaKaraman et al. 2010
EukaryotaCordyceps Sinensisscavengers of peroxy radicalsSerbian pharmaciesStilinović et al. 2014
EukaryotaCoprinus Comatusscavengers of peroxy radicalsSerbian pharmaciesStilinović et al. 2014
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaAgaricus BisporusMMN-mediumHPLC/PADyes
EukaryotaPleurotus OstreatusMMN-mediumHPLC/PADyes
EukaryotaPleurotus EryngiiMMN-mediumHPLC/PADyes
EukaryotaLentinula EdodesMMN-mediumHPLC/PADyes
EukaryotaAgaricus BisporusnaHPLCyes
EukaryotaFlammulina VelutipesnaHPLCyes
EukaryotaLentinus EdodesnaHPLCyes
EukaryotaAgaricus BlazeinaHPLCyes
EukaryotaSparassis CrispanaHPLCyes
EukaryotaGanoderma LucidumnaHPLCyes
EukaryotaInonotus ObliquusnaHPLCyes
EukaryotaPhellinus LinteusnaHPLCyes
EukaryotaMeripilus GiganteusnaHPLCyes
EukaryotaLaetiporus SulphureusnaHPLCyes
EukaryotaCoriolus VersicolornaHPLCyes
EukaryotaGanoderma ApplanatumnaHPLCyes
EukaryotaPanus TigrinusnaHPLCyes
EukaryotaCordyceps SinensisnaLC-MS/MSyes
EukaryotaCoprinus ComatusnaLC-MS/MSyes


2-hydroxy-2-propan-2-ylbutanedioic Acid

Compound Details

Synonymous names
2-Isopropylmalic acid
3237-44-3
2-hydroxy-2-isopropylsuccinic acid
alpha-isopropylmalate
alpha-isopropylmalic acid
2-hydroxy-2-propan-2-ylbutanedioic acid
3-carboxy-3-hydroxyisocaproic acid
2-Hydroxy-2-(1-methylethyl)butanedioic acid
2-hydroxy-2-(propan-2-yl)butanedioic acid
A7T9UY4KVU
Malic acid, 2-isopropyl-
butanedioic acid, 2-hydroxy-2-(1-methylethyl)
3-hydroxy-4-methyl-3-carboxypentanoate
2-isopropylmalate
3-carboxy-3-hydroxy-4-methylpentanoate
alpha-IPM
2-HYDROXY-2-ISOPROPYLSUCCINICACID
UNII-A7T9UY4KVU
bmse000982
bmse001025
SCHEMBL59972
2-Isopropylmalic acid, 98%
.ALPHA.-ISOPROPYLMALATE
CHEBI:28635
DTXSID70863129
DTXSID201021196
HY-N9960
AKOS030570175
SB84200
beta-hydroxy-beta-carboxy-isocaproic acid
AS-81339
3-carboxy-3-hydroxy-4-methylpentanoic acid
CS-0226996
NS00014675
F83120
Butanedioic acid, 2-hydroxy-2-(1-methylethyl)-
J-018719
Q15426256
CD7B7575-5C65-4347-9BAC-D899775FC34D
Microorganism:

Yes

IUPAC name2-hydroxy-2-propan-2-ylbutanedioic acid
SMILESCC(C)C(CC(=O)O)(C(=O)O)O
InchiInChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)
FormulaC7H12O5
PubChem ID77
Molweight176.17
LogP-0.2
Atoms12
Bonds4
H-bond Acceptor5
H-bond Donor3
Chemical Classificationalcohols acids carboxylic acids organic acids
CHEBI-ID35128
Supernatural-IDSN0026708

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaBacteroides ThetaiotaomicronNANABryant et al. 2017
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaBacteroides ThetaiotaomicronBrain Heart Infusion medium with 0.001% heminRP/UPLC-MS/MS (ESI+) (-ESI)no


3-phenylpropanoic Acid

Compound Details

Synonymous names
hydrocinnamic acid
3-phenylpropionic acid
3-Phenylpropanoic acid
501-52-0
Benzenepropanoic acid
Benzylacetic acid
Dihydrocinnamic acid
Benzenepropionic acid
3-Phenyl propionic acid
Phenylpropanoic acid
3-Phenyl-propionic acid
Phenylpropanoate
BETA-PHENYLPROPIONIC ACID
Phenylpropionic acid
PHENYL PROPIONIC ACID
hydrocinnamate
FEMA No. 2889
NSC 9272
MFCD00002771
HYDROCINNAMIC-D5 ACID
35845-62-6
3-Phenyl-n-propionic acid
CHEMBL851
.beta.-Phenylpropanoic acid
.beta.-Phenylpropionic acid
5Q445IN5CU
DTXSID2047064
CHEBI:28631
NSC-9272
3PP
Hydrocinnamic Acid (3-Phenylpropanoic Acid)
3-PHENYLPROPIONIC ACID3-Phenyl-propionic acid
HCI
3-Phenylpropionic acid;3-Phenylpropanoic acid;3-Phenyl-n-propionic acid
beta-phenylpropionate
3-Phenylpropionicacid
CCRIS 3199
3-Phenyl propanoic acid
EINECS 207-924-5
BRN 0907515
UNII-5Q445IN5CU
Hydrozimtsaeure
Dihydrocinnamate
hydrocinnamicacid
AI3-00892
Benzenepropionate
Hyrocinnamic acid
b-Phenylpropionate
w-Phenylpropanoate
1ahx
1tog
1toi
1toj
3-Phenylpropionsaeure
omega-Phenylpropanoate
3-phenylproionic acid
b-Phenylpropionic acid
w-Phenylpropanoic acid
3-Phenyl-n-propionate
beta-Phenylpropioic acid
3-phenyl-propanoic acid
omega-Phenylpropanoic acid
Hydrocinnamic acid, 99%
bmse000675
I(2)-phenylpropionic acid
SCHEMBL3419
4-09-00-01752 (Beilstein Handbook Reference)
HYDROCINNAMIC ACID [MI]
DTXCID0027064
NSC9272
3-Phenylpropionic acid, 99%, FG
AMY39410
HY-Y1088
3PP; 3-PHENYLPROPIONIC ACID
Tox21_302329
BBL011572
BDBM50304072
s6254
STK286011
3-PHENYLPROPIONIC ACID [FHFI]
AKOS000119624
BS-3829
CS-W019781
DB02024
Hydrocinnamic acid, analytical standard
MCULE-1670073750
NCGC00256189-01
BP-21020
CAS-501-52-0
SY001654
DB-014319
H0183
NS00002042
3-phenylpropanoic acid;3-Phenylpropionic Acid
EN300-17962
C05629
A851541
Q4358522
W-105981
Z57127332
F2191-0065
E76D1F9D-CBB1-4B91-8949-75B4F6F4C481
Hydrocinnamic acid; 3-Phenylpropanoic acid; beta-Phenylpropionic acid
InChI=1/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11
Microorganism:

Yes

IUPAC name3-phenylpropanoic acid
SMILESC1=CC=C(C=C1)CCC(=O)O
InchiInChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)
FormulaC9H10O2
PubChem ID107
Molweight150.17
LogP1.8
Atoms11
Bonds3
H-bond Acceptor2
H-bond Donor1
Chemical Classificationacids benzenoids carboxylic acids aromatic compounds organic acids
CHEBI-ID28631
Supernatural-IDSN0434141

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaZygosaccharomyces RouxiiNANAPei et al. 2022
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaZygosaccharomyces RouxiiYPD mediumGC-MSno


4-aminobutanoic Acid

Mass-Spectra

Compound Details

Synonymous names
4-aminobutyric acid
4-Aminobutanoic acid
gamma-aminobutyric acid
GABA
56-12-2
Piperidic acid
Piperidinic acid
Aminalon
Gaballon
Gammalon
Gammalone
Gammasol
Mielogen
Mielomade
Gamarex
Gammar
butanoic acid, 4-amino-
Reanal
Butyric acid, 4-amino-
gamma-amino-n-butyric acid
Immu-G
gamma-Aminobutanoic acid
Gammagee
Gamulin
.gamma.-Aminobutyric acid
omega-Aminobutyric acid
Aminalone
Gamastan
gamma-Amino butyric acid
gamma-Aminobuttersaeure
gamma-aminobutyrate
3-Carboxypropylamine
GAMMA-AMINO-BUTANOIC ACID
4-aminobutyrate
4-aminobutanoate
4-amino-butanoic acid
gamma Aminobutyric acid
DF 468
CCRIS 3721
4-Aminobutyricacid
4Abu
4-amino butyric acid
4-Amino-butyric acid
NSC 27418
Gamma-aminobutyric acid [JAN]
EPA Pesticide Chemical Code 030802
GAMMA(AMINO)-BUTYRIC ACID
UNII-2ACZ6IPC6I
2ACZ6IPC6I
Aminobutyric acid, gamma-
Factor I
AI3-26812
Aminobutanoic acid
.gamma.-Amino-butyric acid
EINECS 200-258-6
NSC-27418
.gamma.-Amino-N-butyric acid
20-79-1
DTXSID6035106
CHEBI:16865
gamma-Aminobutryic acid
4-amino-n-butyric acid
4-NH2-but
4-NH3-but
CHEMBL96
.gamma.-Aminobutanoic acid
[3H]GABA
MLS000028505
gamma-Aminobutyric acid (JAN)
DTXCID4015106
Butanoic acid, 4-amino- (9CI)
NSC27418
NSC32044
NSC45460
NSC51295
MFCD00008226
4-Aminobutylate
Butyric acid, 4-amino- (7CI,8CI)
NCGC00015043-07
SMR000058285
4-AMINO-BUTYRATE
WLN: Z3VQ
BUTANOIC ACID,4-AMINO
GAMMA-AMINOBUTYRIC ACID (MART.)
GAMMA-AMINOBUTYRIC ACID [MART.]
GAMMA-AMINOBUTYRIC ACID (USP-RS)
GAMMA-AMINOBUTYRIC ACID [USP-RS]
g-Aminobutyric acid
Chemical Name: .gamma.-Aminobutanoic acid
4 Aminobutyric Acid
4 Aminobutanoic Acid
gamma-Aminobuttersaeure [German]
SR-01000075618
Acide amino-4- butyrique [French]
Acide amino-4- butyrique
aminobutyrate
Immuglobin
Piperidate
Piperidinate
w-Aminobutyrate
4-Aminobutyric
GABA Phenolic
Gamma aminobutyrate
omega-Aminobutyrate
Gammalon (TN)
a-Aminobutyric acid
w-Aminobutyric acid
y-Aminobutyric acid
gamma-Aminobuttersaure
Vigabatrin impurity D
gamma-aminobutyric-acid
Spectrum_000049
Tocris-0344
Aminobutyric acid,-4-
gamma-amino-butyric acid
gamma.-aminobutyric acid
Acide amino-4-butyrique
?-Aminobutyric Acid-d6
Opera_ID_1152
Spectrum2_001208
Spectrum3_001385
Spectrum4_000809
Spectrum5_001425
Lopac-A-2129
Vigabatrin EP Impurity D
.omega.-Aminobutyric acid
cid_119
Biomol-NT_000230
bmse000340
bmse000820
bmse000871
SCHEMBL4878
Lopac0_000005
Oprea1_584567
BSPBio_002970
Gamma-Aminobutyric Acid,(S)
KBioGR_001297
KBioSS_000429
DivK1c_000616
NH2-(CH2)3-COOH
SPECTRUM1500678
SPBio_000996
GABA1519
GTPL1067
GTPL5410
SGCUT00121
Gaba (Gamma-Aminobutyric Acid)
AMINOBUTYRIC ACID [INCI]
BDBM24183
HMS501O18
KBio1_000616
KBio2_000429
KBio2_002997
KBio2_005565
KBio3_002190
gamma-Aminobutyric acid, >=99%
NINDS_000616
HMS1921C06
HMS2232P09
HMS3260A11
Pharmakon1600-01500678
4-AMINOBUTYRIC ACID [FHFI]
BCP34675
HY-N0067
STR01523
to_000021
4-amino-n-[2,3-3H]butyric acid
Tox21_110071
Tox21_500005
BBL008590
CCG-38515
HB0882
LMFA01100039
NSC-32044
NSC-45460
NSC-51295
NSC757426
PDSP1_001275
PDSP2_001259
s4700
STK301748
AKOS000119660
CS-W020704
DB02530
KS-5273
LP00005
MCULE-7613134021
NSC-757426
SDCCGSBI-0049994.P004
.GAMMA.-AMINOBUTYRIC ACID [MI]
CAS-56-12-2
IDI1_000616
GAMMA-AMINOBUTYRIC ACID [WHO-DD]
NCGC00015043-01
NCGC00015043-02
NCGC00015043-03
NCGC00015043-04
NCGC00015043-05
NCGC00015043-06
NCGC00015043-08
NCGC00015043-09
NCGC00015043-10
NCGC00015043-14
NCGC00024546-01
NCGC00024546-02
NCGC00024546-03
NCGC00024546-04
NCGC00024546-05
NCGC00024546-06
NCGC00260690-01
BP-21452
gamma-Aminobutyric acid, BioXtra, >=99%
SBI-0049994.P003
gamma-Aminobutyric acid, analytical standard
VIGABATRIN IMPURITY D [EP IMPURITY]
A0282
AM20100372
EU-0100005
NS00002712
EN300-19823
gamma-Aminobutyric acid (4-Aminobutyric acid)
4-aminobutanoic acid (gamma-aminobutyric acid)
A 2129
A-5290
C00334
D00058
D70585
Vigabatrin impurity, .gamma.-aminobutyric acid-
AB00052155_12
L000262
Q210021
SR-01000075618-1
SR-01000075618-3
SR-01000075618-6
SR-01000075618-7
BRD-K77245796-001-19-2
BUTANOIC ACID,4-AMINO 4-AMINO,BUTYRIC ACID
F2191-0196
HYDROCODONE, ACETAMINOPHEN, gamma-AMINOBUTYRIC ACID
Z104475620
C5C3DC27-C105-4D18-8A52-F51978B32D24
SODIUM ALENDRONATE TRIHYDRATE IMPURITY A [EP IMPURITY]
gamma-Aminobutyric acid pound>>(c)(3/4)?Aminobutyric acid (GABA)
gamma-Aminobutyric acid, certified reference material, TraceCERT(R)
InChI=1/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7
VIGABATRIN IMPURITY, gamma-AMINOBUTYRIC ACID-(USP IMPURITY)
Vigabatrin impurity D, European Pharmacopoeia (EP) Reference Standard
VIGABATRIN IMPURITY, .GAMMA.-AMINOBUTYRIC ACID- [USP IMPURITY]
gamma-Aminobutyric acid, United States Pharmacopeia (USP) Reference Standard
Microorganism:

Yes

IUPAC name4-aminobutanoic acid
SMILESC(CC(=O)O)CN
InchiInChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)
FormulaC4H9NO2
PubChem ID119
Molweight103.12
LogP-3.2
Atoms7
Bonds3
H-bond Acceptor3
H-bond Donor2
Chemical Classificationamines carboxylic acids nitrogen compounds
CHEBI-ID16865
Supernatural-IDSN0034698

mVOC Specific Details

MS-Links
MS-MS Spectrum 2885 - LC-ESI-QQ (API3000, Applied Biosystems) 10V Positive
MS-MS Spectrum 2874 - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) Positive
MS-MS Spectrum 162 - Quattro_QQQ 10V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 2878 - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) Positive
MS-MS Spectrum 2889 - LC-ESI-QQ (API3000, Applied Biosystems) 50V Positive
MS-MS Spectrum 2876 - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) Positive
MS-MS Spectrum 2875 - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) Positive
MS-MS Spectrum 2888 - LC-ESI-QQ (API3000, Applied Biosystems) 40V Positive
MS-MS Spectrum 2880 - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) Positive
MS-MS Spectrum 2897 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Positive
MS-MS Spectrum 2883 - LC-ESI-QQ (API3000, Applied Biosystems) 20V Negative
MS-MS Spectrum 20691
MS-MS Spectrum 2884 - LC-ESI-QQ (API3000, Applied Biosystems) 30V Negative
MS-MS Spectrum 2877 - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) Positive
MS-MS Spectrum 164 - Quattro_QQQ 40V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 20674
MS-MS Spectrum 2882 - LC-ESI-QQ (API3000, Applied Biosystems) 10V Negative
MS-MS Spectrum 2886 - LC-ESI-QQ (API3000, Applied Biosystems) 20V Positive
MS-MS Spectrum 163 - Quattro_QQQ 25V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 20672
MS-MS Spectrum 2887 - LC-ESI-QQ (API3000, Applied Biosystems) 30V Positive
MS-MS Spectrum 20690
MS-MS Spectrum 2881 - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) Positive
MS-MS Spectrum 20673
MS-MS Spectrum 2879 - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) Positive
1D-NMR-Links
Massbank-Links
Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP011892
Massbank Spectrum MSBNK-GL_Sciences_Inc-GLS00055
Massbank Spectrum MSBNK-Kazusa-KZ000006
Massbank Spectrum MSBNK-Kazusa-KZ000086
Massbank Spectrum MSBNK-Kazusa-KZ000097
Massbank Spectrum MSBNK-Kazusa-KZ000098
Massbank Spectrum MSBNK-Kazusa-KZ000099
Massbank Spectrum MSBNK-Keio_Univ-KO000001
Massbank Spectrum MSBNK-Keio_Univ-KO000002
Massbank Spectrum MSBNK-Keio_Univ-KO000003
Massbank Spectrum MSBNK-Keio_Univ-KO002028
Massbank Spectrum MSBNK-Keio_Univ-KO002029
Massbank Spectrum MSBNK-Keio_Univ-KO002030
Massbank Spectrum MSBNK-Keio_Univ-KO002031
Massbank Spectrum MSBNK-Keio_Univ-KO002032
Massbank Spectrum MSBNK-MSSJ-MSJ02370
Massbank Spectrum MSBNK-MSSJ-MSJ02371
Massbank Spectrum MSBNK-MSSJ-MSJ02372
Massbank Spectrum MSBNK-MSSJ-MSJ02373
Massbank Spectrum MSBNK-NAIST-KNA00005
Massbank Spectrum MSBNK-NAIST-KNA00006
Massbank Spectrum MSBNK-NAIST-KNA00007
Massbank Spectrum MSBNK-NAIST-KNA00316
Massbank Spectrum MSBNK-NAIST-KNA00317
Massbank Spectrum MSBNK-Osaka_Univ-OUF00061
Massbank Spectrum MSBNK-RIKEN_ReSpect-PS038901
Massbank Spectrum MSBNK-RIKEN_ReSpect-PS038902
Massbank Spectrum MSBNK-RIKEN_ReSpect-PS038905
Massbank Spectrum MSBNK-RIKEN_ReSpect-PT103890
Massbank Spectrum MSBNK-RIKEN-PR010215
Massbank Spectrum MSBNK-RIKEN-PR100220

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaLactobacillus Brevisn/aNABarrett et al. 2012
ProkaryotaBifidobacterium Adolescentisn/aNABarrett et al. 2012
ProkaryotaBifidobacterium Dentiumn/aNABarrett et al. 2012
ProkaryotaBifidobacterium Infantisn/aNABarrett et al. 2012
ProkaryotaBifidobacterium DentiumNoneHuman intestineBarrett et al. 2012
ProkaryotaBifidobacterium InfantisNoneHuman intestineBarrett et al. 2012
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaLactobacillus BrevisMonosodium glutamate (MSG)pH-controlled anaerobic faeces-based fermentation, supplemented with 30 mg/ ml MSGno
ProkaryotaBifidobacterium AdolescentisMonosodium glutamate (MSG)pH-controlled anaerobic faeces-based fermentation, supplemented with 30 mg/ ml MSGno
ProkaryotaBifidobacterium DentiumMonosodium glutamate (MSG)pH-controlled anaerobic faeces-based fermentation, supplemented with 30 mg/ ml MSGno
ProkaryotaBifidobacterium InfantisMonosodium glutamate (MSG)pH-controlled anaerobic faeces-based fermentation, supplemented with 30 mg/ ml MSGno
ProkaryotaBifidobacterium DentiumMonosodium glutamate (MSG)pH-controlled anaerobic faeces-based fermentation, supplemented with 30 mg/ ml MSGyes
ProkaryotaBifidobacterium InfantisMonosodium glutamate (MSG)pH-controlled anaerobic faeces-based fermentation, supplemented with 30 mg/ ml MSGyes


2-(4-hydroxyphenyl)acetic Acid

Compound Details

Synonymous names
4-hydroxyphenylacetic acid
156-38-7
2-(4-hydroxyphenyl)acetic acid
p-hydroxyphenylacetic acid
(4-Hydroxyphenyl)acetic acid
benzeneacetic acid, 4-hydroxy-
4-Hydroxybenzeneacetic acid
4-hydroxyphenylacetate
(p-Hydroxyphenyl)acetic acid
Parahydroxy phenylacetic acid
4-Carboxymethylphenol
Acetic acid, (p-hydroxyphenyl)-
p-hydroxyphenylacetate
MFCD00004347
Parahydroxy phenylacetate
3J9SHG0RCN
p-Hydroxyphenyl acetic acid
4-hydroxyphenyl-acetic acid
4-Hydroxyphenylaceticacid
CHEMBL1772
(4-hydroxy-phenyl)-acetic acid
CHEBI:18101
NSC-25066
NSC-27460
4-hydroxybenzeneacetate
4HP
(p-hydroxyphenyl)acetate
2-[4-(hydroxy)phenyl)acetic acid
4-HPA
4-Hydroxyphenyl acetic acid
2-(4-(HYDROXY)PHENYL)ACETIC ACID
4-(Carboxymethyl)phenol
EINECS 205-851-3
UNII-3J9SHG0RCN
NSC 25066
BRN 1448766
4-hydroxy phenyl acetic acid
AI3-17755
3pcg
HPAA
Parahydroxyphenylacetate
1ai6
4-Hydroxy-Benzeneacetate
4-hydroxyphenyacetic acid
4-hydroxyphenylactic acid
4-hyroxyphenylacetic acid
(p-hydroxyphenyl)-Acetate
ChemDiv3_005483
bmse000455
4- hydroxyphenylacetic acid
4-hydroxy-phenylacetic acid
4-hydroxyphenylethanoic acid
(4-hydroxy-phenyl)-acetate
p-hydroxy phenyl acetic acid
4-Hydroxy-Benzeneacetic acid
4-Hydroxybenzene acetic acid
SCHEMBL75700
4-hydroxy-phenyl acetic acid
4-10-00-00543 (Beilstein Handbook Reference)
MLS001066398
(p-hydroxyphenyl)-Acetic acid
(4-hydroxyphenyl) acetic acid
(4-hydroxyphenyl)-acetic acid
(4-hydroxyphenyl)ethanoic acid
Acetic acid, 4-hydroxyphenyl-
(4-Hydroxy-phenyl)-essigsaeure
4-Hydroxyphenylacetic Acid,(S)
DTXSID5059745
4-Hydroxyphenylacetic acid, 98%
HMS1488J05
HMS2760I07
CS-D1503
HY-N1902
NSC25066
NSC27460
AC7824
BBL027456
BDBM50339586
s4863
STL377918
AKOS000277614
AM84511
CCG-266227
MCULE-7254180433
PS-5568
IDI1_023393
AC-10104
SMR000020068
SY004128
DB-043314
EU-0016214
H0290
NS00006155
EN300-18714
C00642
H-7100
A809742
AM-814/41090691
Q4637160
Z89269462
2-(4-Hydroxyphenyl)acetic acidP-hydroxybenzeneacetic acid
4-Hydroxyphenylacetic acid, Vetec(TM) reagent grade, 98%
B977C251-72C6-4D13-AD85-937DCA3E6AF2
InChI=1/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11
Microorganism:

Yes

IUPAC name2-(4-hydroxyphenyl)acetic acid
SMILESC1=CC(=CC=C1CC(=O)O)O
InchiInChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)
FormulaC8H8O3
PubChem ID127
Molweight152.15
LogP0.8
Atoms11
Bonds2
H-bond Acceptor3
H-bond Donor2
Chemical Classificationaromatic compounds phenols carboxylic acids alcohols benzenoids
CHEBI-ID18101
Supernatural-IDSN0437633

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaSaccharomyces CerevisiaeNANAHarris et al. 2021
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaSaccharomyces Cerevisiaemalt extract brothHS-SPME with GC-MSno


4-hydroxybenzoic Acid

Mass-Spectra

Compound Details

Synonymous names
4-HYDROXYBENZOIC ACID
99-96-7
p-Hydroxybenzoic acid
4-Carboxyphenol
p-Salicylic acid
Benzoic acid, 4-hydroxy-
para-Hydroxybenzoic acid
Benzoic acid, p-hydroxy-
p-carboxyphenol
Paraben-acid
4-Hydroxybenzoesaeure
p-Oxybenzoesaure
Kyselina 4-hydroxybenzoova
p-Oxybenzoesaure [German]
4-Hydroxybenzoicacid
NSC 4961
PHBA
parahydroxybenzoic acid
Acido p-idrossibenzoico
4-hydroxy-benzoic acid
Hydroxybenzoic acid
HSDB 7233
Acido p-idrossibenzoico [Italian]
Kyselina 4-hydroxybenzoova [Czech]
EINECS 202-804-9
UNII-JG8Z55Y12H
CCRIS 8812
JG8Z55Y12H
DTXSID3026647
CHEBI:30763
HYDROXYBENZOIC ACID, PARA
p-hydroxy benzoic acid
AI3-01003
p-hydroxy-Benzoic acid
NSC-4961
Benzoic acid, 4-hydroxy
Hydroxybenzenecarboxylic acid
4-HBA
CHEMBL441343
DTXCID806647
FEMA NO. 3986
EC 202-804-9
MFCD00002547
3pcc
3pch
4-hydroxy-benzoate
4-hydroxy benzoic acid
Benzoic acid, p-hydroxy
WLN: QVR DQ
PHB
CAS-99-96-7
NSC4961
SALICYLIC ACID IMPURITY A (EP IMPURITY)
SALICYLIC ACID IMPURITY A [EP IMPURITY]
DB04242
NCGC00166040-01
ACETYLSALICYLIC ACID IMPURITY A (EP IMPURITY)
ACETYLSALICYLIC ACID IMPURITY A [EP IMPURITY]
PROPYL HYDROXYBENZOATE IMPURITY A (EP IMPURITY)
PROPYL HYDROXYBENZOATE IMPURITY A [EP IMPURITY]
METHYL PARAHYDROXYBENZOATE IMPURITY A (EP IMPURITY)
METHYL PARAHYDROXYBENZOATE IMPURITY A [EP IMPURITY]
C00156
p-Salicylate
AE-848/32195059
p-hydroxy-Benzoate
4-hydoxybenzoic acid
4-hyroxybenzoic acid
phenol derivative, 8
4-hydroxylbenzoic acid
4-Hydroxy-benzoesaeure
4-hydroxybenzoi c acid
PHLORETIN_met004
4-hydroxyl benzoic acid
4-Hydroxybenzoate, III
AVOBENZONE_met002
para-hydroxy benzoic acid
bmse000092
bmse000583
SCHEMBL4110
BIDD:ER0706
4-Hydroxybenzenecarboxylic acid
p-Hydroxybenzoic Acid, Reagent
BDBM26194
P-HYDROXYBENZOIC ACID [MI]
CS-D1180
HY-Y0264
STR01287
Tox21_202342
Tox21_303301
AC-008
BBL011981
s3754
STL138745
4-HYDROXYBENZOIC ACID [FHFI]
4-HYDROXYBENZOIC ACID [HSDB]
4-HYDROXYBENZOIC ACID [INCI]
4-Hydroxybenzoic acid, >=99%, FG
AKOS000119033
AM87513
CCG-266143
MCULE-1367764897
NCGC00166040-02
NCGC00257058-01
NCGC00259891-01
H0207
NS00005418
4-Hydroxybenzoic acid, ReagentPlus(R), 99%
EN300-21461
D86505
4-Hydroxybenzoic acid, ReagentPlus(R), >=99%
4-Hydroxybenzoic acid, puriss., >=99.0% (T)
A858402
Q229970
46DD083D-BFD3-4CE1-B2D9-6C6D5FEFD3D9
J-660066
W-100004
4-Hydroxybenzoic acid, Vetec(TM) reagent grade, 99%
2-3-4'-TRIHYDROXY-4-METHOXYBENZOPHENONE_met005
F2191-0237
Z104498098
2-3-DIHYDROXY-4-METHOXY-4'-ETHOXYBENZOPHENONE_met009
4-Hydroxybenzoic acid, certified reference material, TraceCERT(R)
4-Hydroxybenzoic acid, Pharmaceutical Secondary Standard; Certified Reference Material
InChI=1/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10
30729-36-3
Microorganism:

Yes

IUPAC name4-hydroxybenzoic acid
SMILESC1=CC(=CC=C1C(=O)O)O
InchiInChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)
FormulaC7H6O3
PubChem ID135
Molweight138.12
LogP1.6
Atoms10
Bonds1
H-bond Acceptor3
H-bond Donor2
Chemical Classificationacids aromatic compounds phenols carboxylic acids alcohols benzenoids organic acids
CHEBI-ID30763
Supernatural-IDSN0087363

mVOC Specific Details

Boiling Point
DegreeReference
334 median
Volatilization
The Henry's Law constant for 4-hydroxybenzoic acid is estimated as 7.2X10-12 atm-cu m/mole(SRC) derived from its extrapolated vapor pressure, 1.9X10-7 mm Hg(1), and water solubility, 5000 mg/L(2). This Henry's Law constant indicates that 4-hydroxybenzoic acid is expected to be essentially nonvolatile from water surfaces(3). 4-Hydroxybenzoic acid's estimated Henry's Law constant indicates that volatilization from moist soil surfaces is not expected to occur(SRC). In addition, 4-hydroxybenzoic acid's pKa value of 4.54(4) indicates that it will exist almost entirely as an anion at pH values of 5 to 9 and therefore volatilization from water and moist soil surfaces is not expected to be an important fate process(SRC). 4-Hydroxybenzoic acid is not expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(1).
Literature: (1) Jones AH; J Chem Eng Data 5:196-200 (1960) (2) Yalkowsky SH, He Y, eds; Handbook of aqueous solubility data. Boca Raton, FL: CRC Press p. 377 (2003) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (4) Bykova LN et al; Zh Obshch Khim 40: 2295-300 (1970)
Soil Adsorption
Koc values of 142, 20, and 14 were measured according to a modified version of OECD guideline 106 for 4-hydroxybenzoic acid in a podzol (pH=2.8, C organic=4.85%, sand:silt:clay=89.2:8.2:2.6%), alfisol (pH=6.7, C organic=1.25%, sand:silt:clay=69.7:14.4:15.9%), and a sediment (pH=7.1, C organic=1.58%, sand:silt:clay=5.5:58.8:35.7%), respectively(1). According to a classification scheme(2), these Koc values suggest that 4-hydroxybenzoic acid is expected to have high to very high mobility in soil. The pKa of 4-hydroxybenzoic acid is 4.54(3), indicating that this compound will primarily exist in anion form in the environment and anions generally do not adsorb more strongly to organic carbon and clay than their neutral counterparts(4).
Literature: (1) Vonoepen B et al; Chemosphere 22: 285-304 (1991) (2) Swann RL et al; Res Rev 85: 17-28 (1983) (3) Bykova LN et al; Zh Obshch Khim 40: 2295-300 (1970) (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
1.9X10-7 mm Hg at 25 deg C /Extrapolated/Jones AH; J Chem Eng Data 5: 196-200 (1960)
MS-Links
MS-MS Spectrum 4118 - LC-ESI-QQ (API3000, Applied Biosystems) 50V Negative
MS-MS Spectrum 4115 - LC-ESI-QQ (API3000, Applied Biosystems) 20V Negative
MS-MS Spectrum 4111 - EI-B (HITACHI M-68) Positive
MS-MS Spectrum 181719
MS-MS Spectrum 4114 - LC-ESI-QQ (API3000, Applied Biosystems) 10V Negative
MS-MS Spectrum 201353
MS-MS Spectrum 4117 - LC-ESI-QQ (API3000, Applied Biosystems) 40V Negative
MS-MS Spectrum 201351
MS-MS Spectrum 181720
MS-MS Spectrum 718 - Quattro_QQQ 40V Negative delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 4122 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Positive
MS-MS Spectrum 201352
MS-MS Spectrum 4112 - EI-B (HITACHI M-60) Positive
MS-MS Spectrum 717 - Quattro_QQQ 25V Negative delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 4116 - LC-ESI-QQ (API3000, Applied Biosystems) 30V Negative
MS-MS Spectrum 179393
MS-MS Spectrum 716 - Quattro_QQQ 10V Negative delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 4124 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Negative
MS-MS Spectrum 4113 - EI-B (HITACHI M-80) Positive
MS-MS Spectrum 179392
MS-MS Spectrum 181721
MS-MS Spectrum 4123 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Positive
MS-MS Spectrum 179391
1D-NMR-Links
Massbank-Links
Massbank Spectrum MSBNK-BAFG-CSL2311091423
Massbank Spectrum MSBNK-BAFG-CSL2311091424
Massbank Spectrum MSBNK-BAFG-CSL2311091425
Massbank Spectrum MSBNK-BAFG-CSL2311091426
Massbank Spectrum MSBNK-BAFG-CSL2311091427
Massbank Spectrum MSBNK-BAFG-CSL2311091428
Massbank Spectrum MSBNK-BAFG-CSL2311091429
Massbank Spectrum MSBNK-BAFG-CSL2311091430
Massbank Spectrum MSBNK-BAFG-CSL2311091431
Massbank Spectrum MSBNK-BAFG-CSL2311091432
Massbank Spectrum MSBNK-BAFG-CSL2311091433
Massbank Spectrum MSBNK-BAFG-CSL2311091434
Massbank Spectrum MSBNK-BAFG-CSL2311091435
Massbank Spectrum MSBNK-BAFG-CSL2311091436
Massbank Spectrum MSBNK-BAFG-CSL2311091437
Massbank Spectrum MSBNK-BAFG-CSL2311094200
Massbank Spectrum MSBNK-BAFG-CSL2311094201
Massbank Spectrum MSBNK-BAFG-CSL2311094202
Massbank Spectrum MSBNK-BAFG-CSL2311094203
Massbank Spectrum MSBNK-BAFG-CSL2311094204
Massbank Spectrum MSBNK-BAFG-CSL2311094205
Massbank Spectrum MSBNK-BAFG-CSL2311094206
Massbank Spectrum MSBNK-BGC_Munich-RP011901
Massbank Spectrum MSBNK-BGC_Munich-RP011902
Massbank Spectrum MSBNK-BGC_Munich-RP011903
Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP003521
Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP008414
Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP009473
Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP010315
Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP010824
Massbank Spectrum MSBNK-GL_Sciences_Inc-GLS00140
Massbank Spectrum MSBNK-Kazusa-KZ000178
Massbank Spectrum MSBNK-Keio_Univ-KO000963
Massbank Spectrum MSBNK-Keio_Univ-KO000964
Massbank Spectrum MSBNK-Keio_Univ-KO000965
Massbank Spectrum MSBNK-Keio_Univ-KO000966
Massbank Spectrum MSBNK-Keio_Univ-KO000967
Massbank Spectrum MSBNK-MetaboLights-ML001751
Massbank Spectrum MSBNK-Osaka_Univ-OUF00425
Massbank Spectrum MSBNK-RIKEN_ReSpect-PS032107
Massbank Spectrum MSBNK-RIKEN_ReSpect-PS032108
Massbank Spectrum MSBNK-RIKEN_ReSpect-PS104007
Massbank Spectrum MSBNK-RIKEN_ReSpect-PS104008
Massbank Spectrum MSBNK-RIKEN_ReSpect-PT103210
Massbank Spectrum MSBNK-RIKEN_ReSpect-PT110400
Massbank Spectrum MSBNK-RIKEN_ReSpect-PT203210
Massbank Spectrum MSBNK-RIKEN-PR010226
Massbank Spectrum MSBNK-RIKEN-PR100187
Massbank Spectrum MSBNK-RIKEN-PR100417
Massbank Spectrum MSBNK-RIKEN-PR100596

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaRahnella Aquatilisisolate from the rhizosphere soil of a 28-year-old Pinus massoniana in Nanning, Guangxi; stored in the typical Culture Preservation Center of ChinaKong et al. 2020
EukaryotaGanoderma Lucidumnanortheast PortugalHeleno et al. 2012
EukaryotaAgaricus Bisporusnanortheast PortugalReis et al. 2012
EukaryotaPleurotus Ostreatusnanortheast PortugalReis et al. 2012
EukaryotaPleurotus Eryngiinanortheast PortugalReis et al. 2012
EukaryotaLentinula Edodesnanortheast PortugalReis et al. 2012
EukaryotaSparassis CrispanaKoreaKim et al. 2008
EukaryotaInonotus ObliquusnaKoreaKim et al. 2008
EukaryotaPhellinus LinteusnaKoreaKim et al. 2008
EukaryotaCordyceps Sinensisscavengers of peroxy radicalsSerbian pharmaciesStilinović et al. 2014
EukaryotaCoprinus Comatusscavengers of peroxy radicalsSerbian pharmaciesStilinović et al. 2014
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaRahnella AquatilisLB mediaHS-SPME/GC-MSyes
EukaryotaGanoderma Lucidumsolid MMN culture medium, liquid MMN culture medium, PDA culture mediumHPLC-DAD-MSyes
EukaryotaAgaricus BisporusMMN-mediumHPLC/PADyes
EukaryotaPleurotus OstreatusMMN-mediumHPLC/PADyes
EukaryotaPleurotus EryngiiMMN-mediumHPLC/PADyes
EukaryotaLentinula EdodesMMN-mediumHPLC/PADyes
EukaryotaSparassis CrispanaHPLCyes
EukaryotaInonotus ObliquusnaHPLCyes
EukaryotaPhellinus LinteusnaHPLCyes
EukaryotaCordyceps SinensisnaLC-MS/MSyes
EukaryotaCoprinus ComatusnaLC-MS/MSyes


Benzoic Acid

Mass-Spectra

Compound Details

Synonymous names
benzoic acid
65-85-0
Dracylic acid
benzenecarboxylic acid
Carboxybenzene
Benzeneformic acid
phenylformic acid
Benzenemethanoic acid
Phenylcarboxylic acid
benzoate
Retardex
Benzoesaeure GK
Benzoesaeure GV
Retarder BA
Tenn-Plas
Acide benzoique
Salvo liquid
Solvo powder
Benzoesaeure
Benzoic acid, tech.
Unisept BZA
HA 1 (acid)
Kyselina benzoova
Benzoic acid (natural)
HA 1
Benzoate (VAN)
Benzenemethonic acid
FEMA No. 2131
Vevovitall
Acido benzoico
Menno-florades
NSC 149
Benzoesaeure [German]
Caswell No. 081
Diacylic acid
Oracylic acid
Benzoicum acidum
CCRIS 1893
HSDB 704
Acide benzoique [French]
Acido benzoico [Italian]
E 210
Kyselina benzoova [Czech]
AI3-0310
AI3-03710
Diacylate
EPA Pesticide Chemical Code 009101
CHEBI:30746
Salvo powder
Acidum benzoicum
NSC-149
UNII-8SKN0B0MIM
E210
Salvo, liquid
Solvo, powder
8SKN0B0MIM
Benzoic acid (e 210)
EINECS 200-618-2
Tennplas
DTXSID6020143
Retarded BA
INS-210
Aromatic carboxylic acid
MFCD00002398
Benzoic acid [USP:JAN]
BENZOIC-4-D1 ACID
DTXCID80143
Benzoic acid-ring-UL-14C
INS NO.210
E-210
EC 200-618-2
Benzeneformate
Phenylformate
Benzenemethanoate
Phenylcarboxylate
Benzenecarboxylate
Benzoic acid 100 microg/mL in Acetone
Benzoic acid (USP:JAN)
BENZOIC ACID (II)
BENZOIC ACID [II]
Benzoic Acid 2000 microg/mL in Dichloromethane
BENZOIC ACID (MART.)
BENZOIC ACID [MART.]
BENZOIC ACID (USP-RS)
BENZOIC ACID [USP-RS]
BENZOIC ACID (EP MONOGRAPH)
BENZOIC ACID [EP MONOGRAPH]
BENZOIC ACID (USP MONOGRAPH)
BENZOIC ACID [USP MONOGRAPH]
Acid, Benzoic
Benzoic acid [USAN:JAN]
CAS-65-85-0
MFCD00002400
NSC7918
B A
Benzoic acid (TN)
phenylcarboxy
Dracylate
ProvitaCombat
benzoic aicd
benzoic-acid
benzoic_acid
bezoic acid
Aromatic acid
benzenecarboxylic
Benzoicum Ac
Eyelids Wipes
benzoic- acid
Provita Equiband
Retarder BAX
1gyx
1kqb
Rheumatism Diarrhea
Sodium benzoic acid
Benzoic Acid,(S)
CARBOXYLBENZENE
DIACYCLIC ACID
DRACYCLIC ACID
benzene carboxylic acid
760 - Preservatives
BENZOICACID-D5
ANTAZOLINE_met016
WLN: QVR
benzene-2-carboxylic acid
EUCATROPINE_met034
CYCLANDELATE_met022
BENZOIC ACID [MI]
Benzoic acid, ACS reagent
bmse000300
CHEMBL541
Epitope ID:139965
BENZOIC ACID [FCC]
BENZOIC ACID [JAN]
SCHEMBL1378
BENZOIC ACID [FHFI]
BENZOIC ACID [HSDB]
BENZOIC ACID [INCI]
SAMPL4, O1
TRIPELENNAMINE_met034
Benzoic acid (JP17/USP)
BENZOIC ACID [VANDF]
MLS002415717
27 - Preservatives in Cream
BIDD:ER0597
BENZOIC ACID [WHO-DD]
BENZOIC ACID [WHO-IP]
Benzoic acid, AR, >=99%
Benzoic acid, LR, >=99%
NSC149
31 - Preservatives in Mascara
BENZOICUM ACIDUM [HPUS]
FEMA 2131
Benzoic acid (7CI,8CI,9CI)
Benzoic acid, analytical standard
Benzoic acid, p.a., 99.5%
BENZOIC ACID [GREEN BOOK]
BDBM197302
Benzoic-2,3,4,5,6-d5 acid
HMS2092F18
HMS2267D03
HMS3652B03
Pharmakon1600-01503001
HY-N0216
Tox21_202403
Tox21_300180
NSC758203
s4161
STK301730
Benzoic acid, ReagentPlus(R), 99%
AKOS000119619
BS-3752
CCG-213088
DB03793
MCULE-4467353796
NSC-758203
ACIDUM BENZOICUM [WHO-IP LATIN]
Benzoic acid, >=99.5%, FCC, FG
USEPA/OPP Pesticide Code: 009101
Benzoic acid, ACS reagent, >=99.5%
NCGC00091886-01
NCGC00091886-02
NCGC00091886-03
NCGC00091886-05
NCGC00254112-01
NCGC00259952-01
TIAPROFENIC ACID IMPURITY D [EP]
Benzoic acid, USP, 99.5-100.5%
BP-30148
SMR001252220
SY009192
SY236257
Benzoic acid, tested according to Ph.Eur.
SBI-0206720.P001
Benzoic acid, SAJ first grade, >=99.5%
DB-029471
B0062
B2635
CS-0008257
NS00008785
SW219833-1
Benzoic acid, natural, >=99.5%, FCC, FG
Benzoic acid, SAJ special grade, >=99.5%
Benzoic acid, Vetec(TM) reagent grade, 98%
EN300-18007
2-BENZOYL-5-METHOXYBENZOQUINONE_met032
Benzoic acid, meets USP testing specifications
Benzoic acid, purified by sublimation, >=99%
C00180
C00539
D00038
D85168
MEFENAMIC ACID IMPURITY D [EP IMPURITY]
AB00949635_05
AB00949635_06
A835250
A934445
Benzoic Acid Zone Refined (number of passes:20)
Q191700
SR-05000001919
Benzoic acid, puriss. p.a., ACS reagent, 99.9%
SR-05000001919-1
0BE368DC-6DE6-4927-AECF-E4BB2968A4A0
GLYCOPYRRONIUM BROMIDE IMPURITY D [EP IMPURITY]
Melting point standard 121-123C, analytical standard
METRONIDAZOLE BENZOATE IMPURITY C [EP IMPURITY]
Z57127480
F2191-0092
HYDROUS BENZOYL PEROXIDE IMPURITY B [EP IMPURITY]
Benzoic acid, NIST(R) SRM(R) 39j, calorimetric standard
Benzoic acid, Standard for quantitative NMR, TraceCERT(R)
METHYLAMINOLEVULINATE HYDROCHLORIDE IMPURITY I [EP]
Benzoic acid, European Pharmacopoeia (EP) Reference Standard
Mettler-Toledo Calibration substance ME 18555, Benzoic acid
Benzoic acid, for calorimetrical determination (approx. 26460 J/g)
Benzoic acid, United States Pharmacopeia (USP) Reference Standard
InChI=1/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9
SS Benzoic Acid, 2000 mug/mL in dichloromethane, analytical standard
Benzoic acid, Pharmaceutical Secondary Standard; Certified Reference Material
Benzoic acid, puriss. p.a., ACS reagent, reag. Ph. Eur., >=99.9% (alkalimetric)
14322-82-8
Benzoic acid, certified reference material for titrimetry, certified by BAM according to ISO 17025, >=99.5%
Benzoic acid, meets analytical specification of Ph. Eur., BP, USP, FCC, E210, 99.5-100.5% (alkalimetric)
Mettler-Toledo Calibration substance ME 18555, Benzoic acid, analytical standard, for the calibration of the thermosystem 900, traceable to primary standards (L
ScavengePore(TM) benzoic acid, macroporous, 40-70 mesh, extent of labeling: 0.5-1.5 mmol per g loading
Microorganism:

Yes

IUPAC namebenzoic acid
SMILESC1=CC=C(C=C1)C(=O)O
InchiInChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)
FormulaC7H6O2
PubChem ID243
Molweight122.12
LogP1.9
Atoms9
Bonds1
H-bond Acceptor2
H-bond Donor1
Chemical Classificationbenzenoids aromatic compounds acids carboxylic acids
CHEBI-ID30746
Supernatural-IDSN0416870

mVOC Specific Details

Boiling Point
DegreeReference
249.2 °C peer reviewed
Volatilization
A pKa of 4.20(1) indicates benzoic acid will exist almost entirely in the ionized form at pH values of 5 to 9 and, therefore, volatilization from water or moist soil surfaces is not expected to be an important fate process. Benzoic acid is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 7.0X10-4 mm Hg at 25 deg C(2).
Literature: (1) Haynes WM, ed; CRC Handbook of Chemistry and Physics. 91st ed. Boca Raton, FL: CRC Press Inc., p 8-47 (2010) (2) McEachern DM, Sandoval O; J Phys E 6: 155-161 (1973)
Soil Adsorption
Koc of benzoic acid is estimated as 15(SRC), using a log Kow of 1.87(1) and a regression-derived equation(2). An experimental log Koc of 1.50 (Koc = 31) has been reported, test details not available(3). According to a classification scheme(4), these Koc values suggest that benzoic acid is expected to have very high mobility in soil. The pKa of benzoic acid is 4.20(5), indicating that this compound will exist in anion form in the environment and anions generally do not adsorb more strongly to organic carbon and clay than their neutral counterparts(6). Freundlich adsorption constants of 0.23, 0 and 0 were reported using Ersum sandy till (pH 4.7; 0.25% OC), Tirstrup melt water sand (pH 6.1; 0.09% OC) and Djursland clayey till (pH 7.6; 0.22% OC), respectively, at 6 deg C. Soils were collected in North Sealand and Djursland, Jutland(7). Benzoic acid displayed negligible adsorption when using a montmorillonite (Volclay bentonite, Upton WY) clay(8).
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. 29 (1995) (2) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of Aug 19, 2013: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (3) Schuurmann G et al; Environ Sci Technol 40: 7005-11 (2006) (4) Swann RL et al; Res Rev 85: 17-28 (1983) (5) Haynes WM, ed; CRC Handbook of Chemistry and Physics. 91st ed. Boca Raton, FL: CRC Press Inc., p 8-47 (2010) (6) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000) (7) Loekke H; Water Air Soil Pollut 22: 373-87 (1984) (8) Bailey GW et al; Soil Sci Soc Amer Proc 32: 222-34 (1968)
Vapor Pressure
PressureReference
7.0X10-4 mm Hg at 25 deg CMcEachern DM, Sandoval O; J Phys E 6: 155-61 (1973)
MS-Links
MS-MS Spectrum 1757 - Quattro_QQQ 25V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 5517 - EI-B (HITACHI M-80B) Positive
MS-MS Spectrum 1756 - Quattro_QQQ 10V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 5514 - EI-B (HITACHI RMU-7) Positive
MS-MS Spectrum 180881
MS-MS Spectrum 178562
MS-MS Spectrum 5521 - LC-ESI-QQ (API3000, Applied Biosystems) 40V Negative
MS-MS Spectrum 180880
MS-MS Spectrum 1758 - Quattro_QQQ 40V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 5516 - EI-B (HITACHI RMU-7M) Positive
MS-MS Spectrum 5515 - EI-B (HITACHI RMU-6E) Positive
MS-MS Spectrum 180879
MS-MS Spectrum 5519 - LC-ESI-QQ (API3000, Applied Biosystems) 20V Negative
MS-MS Spectrum 178561
MS-MS Spectrum 5518 - LC-ESI-QQ (API3000, Applied Biosystems) 10V Negative
MS-MS Spectrum 5520 - LC-ESI-QQ (API3000, Applied Biosystems) 30V Negative
MS-MS Spectrum 178560
1D-NMR-Links
Massbank-Links

Species emitting the compound
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaBacillus SubtilisLuria-Bertani (LB) agarHS / SPME / GC-MSno
EukaryotaBjerkandera AdustaMinimal media plus glucose and L-phenylalanineExtraction with dichloromethane or with ethyl acetate, concentration under N2 stream /GC-MS.no
ProkaryotaBacillus AmyloliquefaciensLBSPME-GC-MSno
ProkaryotaBacillus AtrophaeusLBSPME-GC-MSno
EukaryotaAgaricus BlazeinaHPLCyes
EukaryotaSparassis CrispanaHPLCyes
EukaryotaPhellinus LinteusnaHPLCyes
EukaryotaZygosaccharomyces RouxiiYPD mediumGC-MSno
ProkaryotaPeribacillus Sp.Schaeffer’s growth (SG) mediumHS-SPME-GC/MSno
ProkaryotaBacillus SubtilisTryptone soy broth (TSB)HPLCno
Bacillus Toyonensisbacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)GC–MSno
Bacillus Acidiproducensbacteriological 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


Butanoic Acid

Mass-Spectra

Compound Details

Synonymous names
butyric acid
butanoic acid
107-92-6
n-Butyric acid
n-Butanoic acid
propylformic acid
ethylacetic acid
1-propanecarboxylic acid
butyrate
Butanic acid
1-Butyric acid
Buttersaeure
butanoate
Butyric acid (natural)
Kyselina maselna
FEMA No. 2221
Propanecarboxylic acid
1-butanoic acid
acide butyrique
butoic acid
Buttersaeure [German]
Butyricum acidum
FEMA Number 2221
CCRIS 6552
HSDB 940
Kyselina maselna [Czech]
NSC 8415
fattyacids
67254-79-9
acide butanoique
2-butanoate
NORMAL BUTYRIC ACID
AI3-15306
NSC-8415
EINECS 203-532-3
UNII-40UIR9Q29H
MFCD00002814
UN2820
Butyric--d4 Acid
BRN 0906770
40UIR9Q29H
C4:0
DTXSID8021515
CHEBI:30772
Acid, Butanoic
NSC8415
BUTYRIC ACID (D8)
CH3-[CH2]2-COOH
DTXCID401515
EC 203-532-3
butanate
4-02-00-00779 (Beilstein Handbook Reference)
Butyrate sodium
1-butanoate
propanecarboxylate
1-butyrate
Butyric acid [UN2820] [Corrosive]
Sodium n-butyrate
1-propanecarboxylate
BUA
CH3-(CH2)2-COOH
Butyric Acid (Normal)
Acid, Butyric
CAS-107-92-6
sodium-butyrate
Honey robber
Tetranoic Acid
ethyl acetic acid
1ugp
3umq
butanoic acid, 4
TNFa + NaBut
715 - Chocolate
Butyrate, sodium salt
Butyric acid [UN2820] [Corrosive]
BUTYRIC_ACID
n-C3H7COOH
TNFa + Sodium Butyrate
Butyric acid, >=99%
bmse000402
BUTYRIC ACID [MI]
NCIMech_000707
BUTYRIC ACID [FCC]
WLN: QV3
BUTYRIC ACID [HSDB]
BUTYRIC ACID [INCI]
BUTYRIC ACID [VANDF]
CHEMBL14227
BUTYRIC ACID [WHO-DD]
Butyric acid, >=99%, FG
N-BUTYRIC ACID [FHFI]
GTPL1059
BUTYRICUM ACIDUM [HPUS]
BDBM26109
Butyric acid, analytical standard
Bio1_000444
Bio1_000933
Bio1_001422
STR06290
Tox21_202382
Tox21_300164
CCG-35836
FA 4:0
LMFA01010004
STL169349
AKOS000118961
DB03568
MCULE-4116382006
UN 2820
NCGC00247914-01
NCGC00247914-02
NCGC00247914-05
NCGC00253919-01
NCGC00259931-01
BP-21420
NCI60_001424
Butyric acid, natural, >=99%, FCC, FG
DB-318878
B0754
NS00001284
Butyric acid 1000 microg/mL in Acetonitrile
Butyric acid, SAJ special grade, >=99.5%
EN300-21334
C00246
Q193213
W-108732
BRD-K05878375-236-02-4
9B27B3D0-9643-40EC-9A5F-7CA1A6ED7F9F
F2191-0094
Z104495380
InChI=1/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6
Microorganism:

Yes

IUPAC namebutanoic acid
SMILESCCCC(=O)O
InchiInChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)
FormulaC4H8O2
PubChem ID264
Molweight88.11
LogP0.8
Atoms6
Bonds2
H-bond Acceptor2
H-bond Donor1
Chemical Classificationacids carboxylic acids
CHEBI-ID30772
Supernatural-IDSN0083680

mVOC Specific Details

Boiling Point
DegreeReference
163.5 °C peer reviewed
Volatilization
The Henry's Law constant for n-butanoic acid is measured as 5.35X10-7 atm-cu m/mole(1). This Henry's Law constant indicates that n-butanoic acid is expected to volatilize from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 64 days(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 471 days(SRC). A pKa of 4.82(3) indicates n-butanoic acid will exist almost entirely in the anion form at pH values of 5 to 9 and therefore volatilization from water surfaces is not expected to be an important fate process(4). n-Butanoic acid's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). n-Butanoic acid is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 1.65 mm Hg(5).
Literature: (1) Butler JAV, Ramchandani CN; The Solubility of Non-Electrolytes. Part 2. J Chem Soc pp. 1952-5 (1935) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Riddick JA et al; Organic Solvents. Techniques of Chemistry 4th ed. New York, NY, Wiley-Interscience 2 pp. 1325 (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) (5) Lide DR, ed; CRC Handbook of Chemistry and Physics. 76th ed. Boca Raton, FL: CRC Press (1995)
Soil Adsorption
The Koc of n-butanoic acid is estimated as 64(SRC), using a log Kow of 0.79(1) and a regression-derived equation(2). Experimental Koc values for n-butanoic acid on a clastic mud (3.5% organic carbon), a lateritic muddy sand (1.3% organic carbon), and a fine carbonate sand (0.17% organic carbon) were 19.1, 27.6, and 14.7, respectively(3). According to a classification scheme(4), these estimated and experimental Koc values suggest that n-butanoic acid is expected to have very high to high mobility in soil. The percent of n-butanoic acid sorbed to a kalonite or montmorillonite clay at 22 deg C was 14.0% and 19.9% after 48 hours, respectively, which increased to 31.4% and 24.2%, respectively, after 144 hours(5). In a field study in which 100 ppm n-butanoic acid was injected underground, the retardation, relative to the linear ground-water velocity, was calculated to be 3%(6). N-butanoic acid is listed as a compound displaying an L-type adsorption isotherm, indicating that specific binding sites may be involved(7). Experimental studies in indicate that adsorption of n-butanoic acid to moist soil is dominated by attractive forces between the compound and soil and not by hydrophobic interactions(8). The pKa of n-butanoic acid is 4.82(9), indicating that this compound will primarily exist in the anion in the environment and anions generally do not adsorb more strongly to soils containing organic carbon and clay than their neutral counterparts(10).
Literature: (1) Sansone FJ et al; Geochim Cosmochim Acta 51: 1889-96 (1987) (2) Swann RL et al; Res Rev 85: 17-28 (1983) (3) Hemphill L et al; Proc 18th Indust Waste Conf 18: 204-17 (1964) (4) Sutton PA, Barker JF; Ground Water 23: 10-6 (1985) (5) Weber JB, Miller CT; Reactions and Movement of Organic Chemicals in Soils, SSSA Spec Publ No. 22: 305-33 (1989) (6) Ulrich H et al; Env Sci Tech 22: 37-41 (1988) (7) Riddick JA et al; Organic Solvents. Techniques of Chemistry 4th ed. New York, NY, Wiley-Interscience 2:pp. 1325 (1986) (8) 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
1.65 mm Hg at 25 deg CLide, D.R. (ed.). CRC Handbook of Chemistry and Physics. 76th ed. Boca Raton, FL: CRC Press Inc., 1995-1996., p. 6-85
MS-Links
1D-NMR-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaPseudomonas AeruginosaNANALu et al. 2022
ProkaryotaBurkholderia CepaciaNANAThorn et al. 2011
ProkaryotaBurkholderia CepaciaNANADryahina et al. 2016
ProkaryotaEscherichia ColiNANAThorn et al. 2011
ProkaryotaProteus MirabilisNANAThorn et al. 2011
ProkaryotaPseudomonas AeruginosaNANADryahina et al. 2016
ProkaryotaStaphylococcus AureusNANAThorn et al. 2011
ProkaryotaStaphylococcus AureusNANADryahina et al. 2016
ProkaryotaStenotrophomonas MaltophiliaNANADryahina et al. 2016
ProkaryotaStreptococcus PyogenesNANAThorn et al. 2011
ProkaryotaEscherichia ColiNANAHewett et al. 2020
EukaryotaSaccharomyces CerevisiaeNATejero Rioseras et al. 2017
ProkaryotaStaphylococcus AureusChina Center of Industrial Culture collectionWang et al. 2018
ProkaryotaStaphylococcus 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
ProkaryotaEscherichia Colin/aNATait et al. 2014
ProkaryotaKlebsiella Pneumoniaen/aNATait et al. 2014
ProkaryotaStaphylococcus Aureusn/aNATait et al. 2014
ProkaryotaStaphylococcus Sciuriinduced E. balteatus ovipositionfrom the gut flora of pea aphid Acyrthosiphon pisum honeydewLeroy et al. 2011
ProkaryotaLactobacillus ParacaseinaMajorero cheesePogačić et al. 2016
ProkaryotaClostridium Difficileoutbreak 2006 UKRees et al. 2016
EukaryotaTuber Aestivumn/aT. melanosporum was from the cultivated truffle zones in the province and T. aestivum from the natural truffle zones in the same regionCullere et al. 2010
EukaryotaTuber Melanosporumn/aT. melanosporum was from the cultivated truffle zones in the province and T. aestivum from the natural truffle zones in the same regionCullere et al. 2010
ProkaryotaClostridium Sp.n/aNAStotzky and Schenck 1976
ProkaryotaPorphyromonas GingivalisInhibition of proliferation and cytokine production in Lymphocyte cells.NAKurita-Ochiai et al. 1995
ProkaryotaPrevotella LoescheiiInhibition of proliferation and cytokine production in Lymphocyte cells.NAKurita-Ochiai et al. 1995
ProkaryotaFusobacterium NucleatumInhibition of proliferation and cytokine production in Lymphocyte cells.NAKurita-Ochiai et al. 1995
ProkaryotaClostridium Cadaverumn/aNAWiggins et al. 1985
ProkaryotaClostridium Tertiumn/aNAWiggins et al. 1985
ProkaryotaClostridium Fallaxn/aNAWiggins et al. 1985
ProkaryotaClostridium Butyricumn/aNAWiggins et al. 1985
ProkaryotaClostridium Sporogenesn/aNAWiggins et al. 1985
ProkaryotaPorphyromonas Gingivalisn/aNAKurita-Ochiai et al. 1995
ProkaryotaPrevotella Loescheiin/aNAKurita-Ochiai et al. 1995
ProkaryotaPrevotella Intermedian/aNAKurita-Ochiai et al. 1995
ProkaryotaFusobacterium Nucleatumn/aNAKurita-Ochiai et al. 1995
ProkaryotaActinomyces Naeslundiiclinical exudatesJulak et al. 2003
ProkaryotaClostridium Bifermentansclinical exudatesJulak et al. 2003
ProkaryotaClostridium Perfringensclinical exudatesJulak et al. 2003
ProkaryotaClostridium Septicumclinical exudatesJulak et al. 2003
ProkaryotaEnterobacter Cloacaeclinical exudatesJulak et al. 2003
ProkaryotaEubacterium Lentumclinical exudatesJulak et al. 2003
ProkaryotaFusobacterium Simiaeclinical exudatesJulak et al. 2003
ProkaryotaFusobacterium Necrophorumclinical exudatesJulak et al. 2003
ProkaryotaLactobacillus Acidophilusclinical exudatesJulak et al. 2003
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
ProkaryotaEscherichia Colimilk of cowsHettinga et al. 2008
ProkaryotaStreptococcus Dysgalactiaemilk of cowsHettinga et al. 2008
ProkaryotaCoagulase-negative Staphylococcimilk of cowsHettinga et al. 2008
ProkaryotaLacticaseibacillus ParacaseiNANASquara et al. 2022
EukaryotaSaccharomyces CerevisiaeNANAGe et al. 2021
EukaryotaAureobasidium PullulansNANAMozūraitis et al. 2022
EukaryotaCryptococcus WieringaeNANAMozūraitis et al. 2022
EukaryotaHanseniaspora UvarumNANAMozūraitis et al. 2022
EukaryotaPichia KudriavzeviiNANAMozūraitis et al. 2022
EukaryotaPichia FermentansNANAMozūraitis et al. 2022
EukaryotaPichia KluyveriNANAMozūraitis et al. 2022
EukaryotaPichia MembranifaciensNANAMozūraitis et al. 2022
EukaryotaSaccharomyces ParadoxusNANAMozūraitis et al. 2022
EukaryotaTorulaspora DelbrueckiiNANAMozūraitis et al. 2022
EukaryotaPichia AnomalaNANAMozūraitis et al. 2022
EukaryotaMetschnikowia PulcherrimaNANAMozūraitis et al. 2022
ProkaryotaStaphylococcus EquorumNANAToral et al. 2021
ProkaryotaBacillus AtrophaeusNANAToral et al. 2021
ProkaryotaPeribacillus Sp.NANAToral et al. 2021
ProkaryotaBacillus VelezensisNANAToral et al. 2021
ProkaryotaLactobacillus PlantarumNANAZhang et al. 2022
EukaryotaMeyerozyma GuilliermondiiNANAZhao et al. 2022
EukaryotaSaturnispora DiversaNANAZhao et al. 2022
EukaryotaWickerhamomyces AnomalusNANAZhao et al. 2022
Bacillus AcidiproducensKoilybayeva et al. 2023
Bacillus CereusKoilybayeva et al. 2023
Debaryomyces HanseniiLi et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaPseudomonas AeruginosaTH mediumGC-IMSno
ProkaryotaBurkholderia CepaciaTYESIFT-MSno
ProkaryotaBurkholderia CepaciaBHISIFT-MSno
ProkaryotaBurkholderia CepaciaMHBSIFT-MSno
ProkaryotaBurkholderia CepaciaNBSIFT-MSno
ProkaryotaEscherichia ColiTYESIFT-MSno
ProkaryotaProteus MirabilisTYESIFT-MSno
ProkaryotaPseudomonas AeruginosaNBSIFT-MSno
ProkaryotaPseudomonas AeruginosaBHISIFT-MSno
ProkaryotaPseudomonas AeruginosaMHBSIFT-MSno
ProkaryotaStaphylococcus AureusTYESIFT-MSno
ProkaryotaStaphylococcus AureusMHBSIFT-MSno
ProkaryotaStaphylococcus AureusNBSIFT-MSno
ProkaryotaStaphylococcus AureusBHISIFT-MSno
ProkaryotaStenotrophomonas MaltophiliaNBSIFT-MSno
ProkaryotaStenotrophomonas MaltophiliaMHBSIFT-MSno
ProkaryotaStenotrophomonas MaltophiliaBHISIFT-MSno
ProkaryotaStreptococcus PyogenesTYESIFT-MSno
ProkaryotaEscherichia ColiLBSPME/GC-MSno
EukaryotaSaccharomyces Cerevisiaeyeast nitrogen base, 2% glucoseSESI-HRMSno
ProkaryotaStaphylococcus AureusSodium chloride brothSPME, GC-MSno
ProkaryotaStaphylococcus 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
ProkaryotaEscherichia ColiBHI Broth/ TS Broth/Glucose EF base brothGC-MS /Polar GC Columnno
ProkaryotaKlebsiella PneumoniaeBHI Broth/ TS Broth/Glucose EF base brothGC-MS /Polar GC Columnno
ProkaryotaStaphylococcus AureusBHI Broth/ TS Broth/Glucose EF base brothGC-MS /Polar GC Columnno
ProkaryotaStaphylococcus Sciuri872 liquid mediumSPME-GC/MSno
ProkaryotaLactobacillus Paracaseicurd-based broth mediumGC/MSyes
ProkaryotaClostridium Difficilebrain heart infusionGCxGC-TOF-MSyes
EukaryotaTuber Aestivumn/aGas chromatography-olfactometry (GC-O)no
EukaryotaTuber Melanosporumn/aGas chromatography-olfactometry (GC-O)no
ProkaryotaClostridium Sp.n/an/ano
ProkaryotaPorphyromonas Gingivalisn/an/ano
ProkaryotaPrevotella Loescheiin/an/ano
ProkaryotaFusobacterium Nucleatumn/an/ano
ProkaryotaClostridium Cadaverumn/an/ano
ProkaryotaClostridium Tertiumn/an/ano
ProkaryotaClostridium Fallaxn/an/ano
ProkaryotaClostridium Butyricumn/an/ano
ProkaryotaClostridium Sporogenesn/an/ano
ProkaryotaPrevotella Intermedian/an/ano
ProkaryotaActinomyces Naeslundiipeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaClostridium Bifermentanspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaClostridium Perfringenspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaClostridium Septicumpeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaEnterobacter Cloacaepeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaEubacterium Lentumpeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaFusobacterium Simiaepeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaFusobacterium Necrophorumpeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaLactobacillus Acidophiluspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
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
ProkaryotaEscherichia ColiGCMS DSQno
ProkaryotaStreptococcus DysgalactiaeGCMS DSQno
ProkaryotaCoagulase-negative StaphylococciGCMS DSQno
ProkaryotaLacticaseibacillus Paracaseimaize silageHS-SPME coupled with GC-TOF MSno
EukaryotaSaccharomyces Cerevisiaegrape juiceLC-15C HPLCno
EukaryotaAureobasidium PullulansYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaCryptococcus WieringaeYPD-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 FermentansYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaPichia KluyveriYPD-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
EukaryotaTorulaspora DelbrueckiiYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaPichia AnomalaYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaMetschnikowia PulcherrimaYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
ProkaryotaStaphylococcus EquorumMOLPHS-SPME-GC/MSno
ProkaryotaBacillus AtrophaeusMOLPHS-SPME-GC/MSno
ProkaryotaPeribacillus Sp.MOLPHS-SPME-GC/MSno
ProkaryotaBacillus VelezensisMOLPHS-SPME-GC/MSno
ProkaryotaLactobacillus Plantarumchickpea milkUHPLC/MSno
EukaryotaMeyerozyma Guilliermondiisynthetic grape juiceHS-SPMEno
EukaryotaSaturnispora Diversasynthetic grape juiceHS-SPMEno
EukaryotaWickerhamomyces Anomalussynthetic grape juiceHS-SPMEno
Bacillus Acidiproducensbacteriological 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
Debaryomyces Hanseniimeat with pork lardGC-MSno


Carbamic Acid

Compound Details

Synonymous names
CARBAMIC ACID
463-77-4
Aminoformic acid
imidocarbonic acid
aminocarboxylic acid
O0UC6XOS4H
CHEBI:28616
Aminoameisensaeure
Aminomethanoic Acid
UNII-O0UC6XOS4H
Aminoformate
Carbamidsaeure
ammoniocarboxylate
Carbonimidic acid
ISOCARBAMIC ACID
azanium carbamate hydrate
IMINOCARBONIC ACID
FORMIC ACID, AMINO-
CHEMBL125278
DTXSID5048009
BDBM50369454
AKOS006223007
DB04261
NCGC00166327-01
NS00003466
C01563
EN300-379173
Q412078
VQO
Microorganism:

Yes

IUPAC namecarbamic acid
SMILESC(=O)(N)O
InchiInChI=1S/CH3NO2/c2-1(3)4/h2H2,(H,3,4)
FormulaCH3NO2
PubChem ID277
Molweight61.04
LogP-0.8
Atoms4
Bonds0
H-bond Acceptor2
H-bond Donor2
Chemical Classificationnitrogen compounds amides carboxylic acids amines amino acids
CHEBI-ID28616
Supernatural-IDSN0197800

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaCandida AlbicansNAKarami et al. 2017
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaCandida AlbicansMueller Hinton broth (MB), tryptic soy broth (TSB)SPME, DVB/CAR/PDMS, GC-MSno


Formic Acid

Mass-Spectra

Compound Details

Synonymous names
formic acid
Methanoic acid
64-18-6
Formylic acid
Aminic acid
Bilorin
Hydrogen carboxylic acid
Formisoton
Formira
Myrmicyl
Collo-bueglatt
Collo-didax
Acide formique
Add-F
Ameisensaeure
C1 acid
Formic acid (natural)
RCRA waste number U123
Mierenzuur
Acido formico
Formicum acidum
Kwas metaniowy
Kyselina mravenci
FEMA No. 2487
Mierenzuur [Dutch]
Ameisensaure
HCOOH
Sybest
Ameisensaeure [German]
Acide formique [French]
Acido formico [Italian]
Kwas metaniowy [Polish]
CCRIS 6039
EPA Pesticide Chemical Code 214900
Kyselina mravenci [Czech]
AI3-24237
Methanoic acid monomer
methoic acid
HCO2H
HSDB 1646
RCRA waste no. U123
EINECS 200-579-1
UNII-0YIW783RG1
UN1779
0YIW783RG1
CHEBI:30751
H-COOH
MFCD00003297
Wonderbond Hardener M 600L
DTXSID2024115
EC 200-579-1
aminate
formylate
methanoate
VARROMED COMPONENT FORMIC ACID
Formic acid [UN1779] [Corrosive]
FORMIC ACID COMPONENT OF VARROMED
hydrogen carboxylate
Formic-D acid ( in H2O) >98.0 Atom % D
FORMIC ACID (MART.)
FORMIC ACID [MART.]
FORMIC ACID (USP-RS)
FORMIC ACID [USP-RS]
FORMIC ACID (EP MONOGRAPH)
FORMIC ACID [EP MONOGRAPH]
MFCD00037363
FORMIC ACID (EMA EPAR VETERINARY)
FORMIC ACID [EMA EPAR VETERINARY]
carboxy
Amasil
Acidum formicum
forrnic acid
Provita Konquest
Pleo Form
Formic acid, natural
Formic Acid, 85%
Formic Acid, 97+%
ProvitaHoofsure Endurance
Formic Acid, ACS Grade
FORMIC ACID [MI]
bmse000203
FORMIC ACID [FCC]
Formic acid, 95-97%
FORMIC ACID [FHFI]
FORMIC ACID [HSDB]
FORMIC ACID [INCI]
Formic acid, LC/MS Grade
FORMIC ACID [VANDF]
FEMA No 2487
Formic acid, p.a., 85%
FORMIC ACID [WHO-DD]
Provita Hoofsure Endurance XL
Formic acid, AR, >=90%
Formic acid, AR, >=98%
Formic acid, LR, >=85%
Formic acid, LR, >=98%
FORMICUM ACIDUM [HPUS]
CHEMBL116736
DTXCID904115
Formic acid, purum, >=85%
CHEBI:36036
DTXSID30180329
CHEBI:191874
Provita Hoofsure Endurance Express
AMY11055
BCP23013
Formic Acid Ampoules (LCMS Grade)
Formic acid, >=95%, FCC, FG
Formic acid, technical grade, 85%
Formic acid, ACS reagent, >=96%
STL264243
Formic acid, reagent grade, >=95%
AKOS000269044
Formic acid, ACS reagent, 88-91%
CCG-266004
DB01942
MCULE-7175589186
UN 1779
Formic acid, ACS reagent, >=96.0%
USEPA/OPP Pesticide Code: 214900
NCGC00248718-01
BP-21436
E236
SY078334
DB-029851
Formic acid-D2, 95 wt% solution in D2O
C20:3
F0513
F0654
Formic acid 1000 microg/mL in Acetonitrile
Formic acid, JIS special grade, >=98.0%
Formic acid, Vetec(TM) reagent grade, 95%
NS00008563
NS00120341
C00058
Formic acid, SAJ first grade, 88.0-89.5%
InChI=1/CH2O2/c2-1-3/h1H,(H,2,3
A834666
Q161233
Formic acid, p.a., ACS reagent, 98.0-100.0%
J-521387
Q27110013
F1908-0082
Z104475998
Formate standard for IC, 1.000 g/L in H2O, analytical standard
Formic acid, puriss. p.a., ACS reagent, reag. Ph. Eur., >=98%
Formic acid, United States Pharmacopeia (USP) Reference Standard
Formic acid, puriss., meets analytical specifications of DAC, FCC, 98.0-100%
82069-14-5
Microorganism:

Yes

IUPAC nameformic acid
SMILESC(=O)O
InchiInChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)
FormulaCH2O2
PubChem ID284
Molweight46.025
LogP-0.2
Atoms3
Bonds0
H-bond Acceptor2
H-bond Donor1
Chemical Classificationacids carboxylic acids organic acids
CHEBI-ID30751
Supernatural-IDSN0022251

mVOC Specific Details

Boiling Point
DegreeReference
101 °C peer reviewed
Volatilization
The Henry's Law constant for formic acid is 1.67X10-7 atm-cu m/mole(1). This Henry's Law constant indicates that formic acid is expected to volatilize from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 150 days(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 1100 days(SRC). Formic acid's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). The potential for volatilization of formic acid from dry soil surfaces may exist(SRC) based upon a vapor pressure of 42.6 mm Hg(3).
Literature: (1) Gaffney JS et al; Environ Sci Technol 21: 519-523 (1987) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Daubert TE, Danner RP; Data Compilation Tables of Properties of Pure Compounds. American Institute of Chemical Engineers (1985)
Soil Adsorption
The Koc of formic acid is estimated as 1(SRC), using a log Kow of -0.54(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that formic acid is expected to have very high mobility in soil. The pKa of formic acid is 3.75(4), indicating that this compound will primarily exist in anion form in the environment and anions generally do not adsorb more strongly to 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. 3 (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) Riddick JA et al; Organic Solvents. Techniques of Chemistry 2. 4th ed, New York, NY: Wiley-Interscience p. 360 (1986) (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
42.59 mm Hg at 25 deg C /Extrapolated/Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989., p. 4904
MS-Links
MS-Links
1D-NMR-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaPseudomonas Azotoformansstimulate growth of Solanum tuberosumisolate from Irish potato soilsHeenan-Daly et al. 2021
ProkaryotaClostridium Sp.n/aNAStotzky and Schenck 1976
EukaryotaZygosaccharomyces RouxiiNANAPei et al. 2022
Kluyveromyces MarxianusJi et al. 2024
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaPseudomonas AzotoformansM+S (Murashige and Skoog) mediaSPME/GC-MSno
ProkaryotaClostridium Sp.n/an/ano
EukaryotaZygosaccharomyces RouxiiYPD mediumGC-MSno
Kluyveromyces MarxianusSauce Meat during StorageSPME–GC–MSno


2-chloroacetic Acid

Compound Details

Synonymous names
chloroacetic acid
Monochloroacetic acid
79-11-8
2-chloroacetic acid
Chloracetic acid
Chloroethanoic acid
Acetic acid, chloro-
Acide chloracetique
Monochloroethanoic acid
Monochloracetic acid
Monochloorazijnzuur
Monochloressigsaeure
Acidomonocloroacetico
2-chloro-acetic acid
Acide monochloracetique
Chloroacetic acid, solid
Acide chloroacetique
Kyselina chloroctova
Acetocaustin
Chloroacetic
2-chloro-ethanoic acid
Caswell No. 179B
Chloroacetic acid [BSI:ISO]
Acetic acid, 2-chloro-
.alpha.-Chloroacetic acid
NSC 142
Monochloorazijnzuur [Dutch]
NCI-C60231
Acide chloracetique [French]
Kyselina chloroctova [Czech]
monochloro acetic acid
Monochloressigsaeure [German]
Acide chloroacetique [French]
alpha-Chloroacetic acid
Acidomonocloroacetico [Italian]
CCRIS 2117
HSDB 939
Acide monochloracetique [French]
Chloroacetic acid, molten
Monochloroacetic acid [BSI:ISO]
Acide chloracetique [ISO-French]
Chloroacetic acid (80% or less)
chloro-acetic acid
EINECS 201-178-4
Acetocaustin (TN)
EPA Pesticide Chemical Code 279400
UNII-5GD84Y125G
BRN 0605438
CH2ClCOOH
DTXSID4020901
CHEBI:27869
AI3-25035
NSC-142
5GD84Y125G
CHLOROACETIC-ACID
alpha-chloro-acetic acid
DTXCID20901
Monochloracetic acidacide monochloracetique
Chloroacetic acid, liquid
EC 201-178-4
4-02-00-00474 (Beilstein Handbook Reference)
MFCD00002683
CHLOROACETIC ACID CRYSTALLINE
Chloroacetic acid, molten [UN3250] [Poison]
Chloroacetic acid, solid [UN1751] [Poison]
Acide chloracetique (ISO-French)
MONOCHLOROACETIC ACID (MART.)
MONOCHLOROACETIC ACID [MART.]
sJPhLQDIKTp@
MCAA
UN1750
UN1751
UN3250
Chloressigsauer
Chlorethansauere
CHLOROACETIC ACID, ACS
cloroacetic acid
chloro acetic acid
Monochloor azijnzuur
R3W
ClCH2COOH
monochloro-acetic acid
Acidomono chloroacetico
Acide monochloroacetique
Chloroacetic acid, 99%
Chloroacetic acid, solid [UN1751] [Poison]
bmse000367
WLN: QV1G
Chloroacetic acid, molten [UN3250] [Poison]
Chloroacetic acid, >=99%
NCIOpen2_002217
Chloroacetic acid, ACS grade
MLS001065621
BIDD:ER0630
CHEMBL14090
CHLOROACETIC ACID [MI]
NSC142
CHLOROACETIC ACID [ISO]
Chloroacetic acid, solid (dot)
CHLOROACETIC ACID [HSDB]
CHLOROACETIC ACID [INCI]
FOCAUTSVDIKZOP-UHFFFAOYSA-
CHLOROACETIC ACID [VANDF]
BCP20585
NSC42970
STR00326
Tox21_201114
BBL037260
LMFA01090068
MONOCHLOROACETIC ACID [VANDF]
NSC-42970
STL197882
Chloroacetic acid, analytical standard
AKOS000118920
MONOCHLOROACETIC ACID [WHO-DD]
MCULE-9228754880
UN 1751
CAS-79-11-8
NCGC00091473-01
NCGC00091473-02
NCGC00091473-03
NCGC00258666-01
SMR000568484
Chloroacetic acid, for synthesis, 99.0%
Chloroacetic acid, ACS reagent, >=99.0%
Chloroacetic acid, purum, >=97.0% (T)
C2123
NS00003112
Chloroacetic acid, puriss., >=99.0% (T)
EN300-16767
C06755
D07677
Chloroacetic acid, JIS special grade, >=99.0%
Q409013
J-520023
Chloroacetic acid, PESTANAL(R), analytical standard
F2190-0289
InChI=1/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)
Chloroacetic acid 1000 microg/mL in Methyl-tert-butyl ether
Microorganism:

Yes

IUPAC name2-chloroacetic acid
SMILESC(C(=O)O)Cl
InchiInChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)
FormulaC2H3ClO2
PubChem ID300
Molweight94.5
LogP0.2
Atoms5
Bonds1
H-bond Acceptor2
H-bond Donor1
Chemical Classificationacids chlorides carboxylic acids halogenated compounds organic acids
CHEBI-ID27869
Supernatural-IDSN0090952

mVOC Specific Details

Boiling Point
DegreeReference
189.1 °C peer reviewed
Volatilization
A pKa of 2.87(1) indicates chloroacetic acid will exist almost entirely in the anion form at pH values of 5 to 9 and, therefore, volatilization from water or moist soil surfaces is not expected to be an important fate process(SRC). Chloroacetic acid is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 6.5X10-2 mm Hg(3).
Soil Adsorption
The Koc of chloroacetic acid is estimated as 2(SRC), using a log Kow of 0.22(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that chloroacetic acid is expected to have very high mobility in soil. The pKa of chloroacetic acid is 2.87(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).

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaZygosaccharomyces RouxiiNANAPei et al. 2022
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaZygosaccharomyces RouxiiYPD mediumGC-MSno


3,4,5-trihydroxybenzoic Acid

Mass-Spectra

Compound Details

Synonymous names
Gallic acid
3,4,5-Trihydroxybenzoic acid
149-91-7
gallate
Benzoic acid, 3,4,5-trihydroxy-
Gallic acid, tech.
Kyselina gallova
Pyrogallol-5-carboxylic acid
GALOP
HSDB 2117
CCRIS 5523
3,4,5-Trihydroxybenzoate
MFCD00002510
NSC 674319
CHEBI:30778
Kyselina 3,4,5-trihydroxybenzoova
AI3-16412
EINECS 205-749-9
NSC 20103
NSC-20103
NSC-674319
UNII-632XD903SP
BRN 2050274
DTXSID0020650
632XD903SP
NSC20103
3,4,5-Trihydroxybenzoic acid, anhydrous
DTXCID60650
CHEMBL288114
3,4,5-trihydroxy-Benzoic acid
3-10-00-02070 (Beilstein Handbook Reference)
NSC674319
NCGC00091125-01
GALLIC ACID ANHYDROUS
Kyselina gallova [Czech]
Acid, Gallic
CAS-149-91-7
Gallic acid [NF]
SR-05000001537
gallic-acid
Kyselina 3,4,5-trihydroxybenzoova [Czech]
Gallic acid tech.
Gallic Acid, F
GDE
Gallic Acid1520
Spectrum_000342
SpecPlus_000307
5-Trihydroxybenzoic acid
Spectrum2_000399
Spectrum3_000254
Spectrum4_001544
Spectrum5_000108
GALLIC ACID [MI]
bmse000389
3,5-Trihydroxybenzoic acid
GALLIC ACID [HSDB]
GALLIC ACID [INCI]
3,4,5-hydroxybenzoic acid
WLN: QVR CQ DQ EQ
3,4,5-trihydroxy-Benzoate
Oprea1_087792
SCHEMBL15012
3,4,5-Trihydroxybenzoicacid
BSPBio_001668
KBioGR_002008
KBioSS_000822
SPECTRUM210369
65271-60-5
BIDD:ER0374
DivK1c_006403
GALLIC ACID [WHO-DD]
SPBio_000617
3,4,5-Trihydroxybenzoate, X
Benzoic acid,4,5-trihydroxy-
GTPL5549
3,4,5-Trihydroxybenzoic acid;
KBio1_001347
KBio2_000822
KBio2_003390
KBio2_005958
KBio3_001168
CPD-183
DTXSID50420476
Gallic acid, puriss., 98.0%
1,5-Cyclohexadiene-1-carboxylic acid, 5-hydroxy-3,4-dioxo-
HMS1923K07
HMS2091A07
Pharmakon1600-00210369
BCP18127
HY-N0523
NSC36997
Tox21_111089
Tox21_202515
BBL009937
BDBM50085536
CCG-38670
NSC-36997
NSC755825
s4603
STK298718
AKOS000119625
Tox21_111089_1
AC-1206
CS-8191
MCULE-1552954312
NSC-755825
PS-8710
SDCCGMLS-0066503.P001
NCGC00091125-02
NCGC00091125-03
NCGC00091125-04
NCGC00091125-05
NCGC00091125-07
NCGC00091125-13
NCGC00260064-01
DA-33612
SY038078
SBI-0052184.P002
Gallic acid, 97.5-102.5% (titration)
G0011
NS00013682
EN300-21542
C01424
D85056
3,4,5-trihydroxybenzoic acid (ACD/Name 4.0)
AB00052697_03
Q375837
Q-201146
SR-05000001537-1
SR-05000001537-2
SR-05000001537-3
BRD-K77345217-001-01-9
F1908-0156
Gallic acid, certified reference material, TraceCERT(R)
Z104501122
78563C7D-0E2D-4766-A8EA-670A03C78FCF
GALLIC ACID (CONSTITUENT OF GRAPE SEEDS OLIGOMERIC PROANTHOCYANIDINS)
InChI=1/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12
137657-43-3
Microorganism:

No

IUPAC name3,4,5-trihydroxybenzoic acid
SMILESC1=C(C=C(C(=C1O)O)O)C(=O)O
InchiInChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)
FormulaC7H6O5
PubChem ID370
Molweight170.12
LogP0.7
Atoms12
Bonds1
H-bond Acceptor5
H-bond Donor4
Chemical Classificationbenzenoids acids phenols carboxylic acids aromatic compounds organic acids
CHEBI-ID30778
Supernatural-IDSN0210582

mVOC Specific Details

Boiling Point
DegreeReference
501 median
Volatilization
The Henry's Law constant for gallic acid is estimated as 8.5X10-20 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This value indicates that gallic acid will be essentially nonvolatile from water surfaces(2,SRC). Gallic acid's Henry's Law constant(1,SRC) indicates that volatilization from moist soil surfaces is not expected(SRC). Gallic acid is not expected to volatilize from dry soil surfaces based on an estimated vapor pressure of 1.2X10-7 mm Hg(SRC), determined from a fragment constant method(3).
Literature: (1) Meylan WM, Howard PH; Environ Toxicol Chem 10: 1283-93 (1991) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Lyman WJ; p 31 in Environmental Exposure From Chemicals Vol I, Neely WB, Blau GE(eds), Boca Raton, FL: CRC Press (1985)
Soil Adsorption
The Koc of gallic acid is estimated as approximately 57(SRC), using a measured log Kow of 0.70(1) and a regression-derived equation(2,SRC). According to a recommended classification scheme(3), this estimated Koc value suggests that gallic acid is expected to have high mobility in soil(SRC).
Literature: (1) Hansch C et al; Exploring QSAR. Hydrophobic, Electronic, And Steric Constants. ACS Prof Ref Book. Washington, DC: American Chemical Society (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: 23 (1983)
MS-Links
MS-MS Spectrum 2455 - Quattro_QQQ 25V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 181976
MS-MS Spectrum 179640
MS-MS Spectrum 6089 - LC-ESI-QQ (API3000, Applied Biosystems) 30V Negative
MS-MS Spectrum 2456 - Quattro_QQQ 40V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 201983
MS-MS Spectrum 6090 - LC-ESI-QQ (API3000, Applied Biosystems) 40V Negative
MS-MS Spectrum 201984
MS-MS Spectrum 179641
MS-MS Spectrum 6087 - LC-ESI-QQ (API3000, Applied Biosystems) 10V Negative
MS-MS Spectrum 6088 - LC-ESI-QQ (API3000, Applied Biosystems) 20V Negative
MS-MS Spectrum 6091 - LC-ESI-QQ (API3000, Applied Biosystems) 50V Negative
MS-MS Spectrum 6086 - EI-B (HITACHI M-52) Positive
MS-MS Spectrum 226367
MS-MS Spectrum 179642
MS-MS Spectrum 201985
MS-MS Spectrum 201981
MS-MS Spectrum 201982
MS-MS Spectrum 181974
MS-MS Spectrum 2454 - Quattro_QQQ 10V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 181975
1D-NMR-Links
Massbank-Links
Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP007233
Massbank Spectrum MSBNK-Keio_Univ-KO000888
Massbank Spectrum MSBNK-Keio_Univ-KO000889
Massbank Spectrum MSBNK-Keio_Univ-KO000890
Massbank Spectrum MSBNK-Keio_Univ-KO000891
Massbank Spectrum MSBNK-Keio_Univ-KO000892
Massbank Spectrum MSBNK-Osaka_Univ-OUF00237
Massbank Spectrum MSBNK-RIKEN_ReSpect-PM000401
Massbank Spectrum MSBNK-RIKEN-PR304085
Massbank Spectrum MSBNK-RIKEN-PR304087
Massbank Spectrum MSBNK-RIKEN-PR304089
Massbank Spectrum MSBNK-RIKEN-PR304092
Massbank Spectrum MSBNK-RIKEN-PR304094
Massbank Spectrum MSBNK-RIKEN-PR304096
Massbank Spectrum MSBNK-RIKEN-PR304098
Massbank Spectrum MSBNK-RIKEN-PR304100
Massbank Spectrum MSBNK-RIKEN-PR304102
Massbank Spectrum MSBNK-RIKEN-PR304104
Massbank Spectrum MSBNK-RIKEN-PR304106
Massbank Spectrum MSBNK-RIKEN-PR308144
Massbank Spectrum MSBNK-RIKEN-PR308146
Massbank Spectrum MSBNK-RIKEN-PR308148
Massbank Spectrum MSBNK-RIKEN-PR308150
Massbank Spectrum MSBNK-RIKEN-PR308152
Massbank Spectrum MSBNK-RIKEN-PR308154
Massbank Spectrum MSBNK-RIKEN-PR308156
Massbank Spectrum MSBNK-RIKEN-PR308158
Massbank Spectrum MSBNK-RIKEN-PR308160
Massbank Spectrum MSBNK-RIKEN-PR308162
Massbank Spectrum MSBNK-RIKEN-PR308164
Massbank Spectrum MSBNK-RIKEN-PR308166
Massbank Spectrum MSBNK-RIKEN-PR309425
Massbank Spectrum MSBNK-RIKEN-PR310437

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaAgaricus Bisporusnanortheast PortugalReis et al. 2012
EukaryotaPleurotus Eryngiinanortheast PortugalReis et al. 2012
EukaryotaPleurotus OstreatusnaKoreaKim et al. 2008
EukaryotaAgaricus BisporusnaKoreaKim et al. 2008
EukaryotaFlammulina VelutipesnaKoreaKim et al. 2008
EukaryotaLentinus EdodesnaKoreaKim et al. 2008
EukaryotaAgaricus BlazeinaKoreaKim et al. 2008
EukaryotaSparassis CrispanaKoreaKim et al. 2008
EukaryotaGanoderma LucidumnaKoreaKim et al. 2008
EukaryotaPhellinus LinteusnaKoreaKim et al. 2008
EukaryotaMeripilus Giganteusscavenging abilityFruska Gora low mountain chain, northern SerbiaKaraman et al. 2010
EukaryotaLaetiporus Sulphureusscavenging abilityFruska Gora low mountain chain, northern SerbiaKaraman et al. 2010
EukaryotaCoriolus Versicolorscavenging abilityFruska Gora low mountain chain, northern SerbiaKaraman et al. 2010
EukaryotaGanoderma Applanatumscavenging abilityFruska Gora low mountain chain, northern SerbiaKaraman et al. 2010
EukaryotaPanus Tigrinusscavenging abilityFruska Gora low mountain chain, northern SerbiaKaraman et al. 2010
EukaryotaCordyceps Sinensisscavengers of peroxy radicalsSerbian pharmaciesStilinović et al. 2014
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaAgaricus BisporusMMN-mediumHPLC/PADyes
EukaryotaPleurotus EryngiiMMN-mediumHPLC/PADyes
EukaryotaPleurotus OstreatusnaHPLCyes
EukaryotaAgaricus BisporusnaHPLCyes
EukaryotaFlammulina VelutipesnaHPLCyes
EukaryotaLentinus EdodesnaHPLCyes
EukaryotaAgaricus BlazeinaHPLCyes
EukaryotaSparassis CrispanaHPLCyes
EukaryotaGanoderma LucidumnaHPLCyes
EukaryotaPhellinus LinteusnaHPLCyes
EukaryotaMeripilus GiganteusnaHPLCyes
EukaryotaLaetiporus SulphureusnaHPLCyes
EukaryotaCoriolus VersicolornaHPLCyes
EukaryotaGanoderma ApplanatumnaHPLCyes
EukaryotaPanus TigrinusnaHPLCyes
EukaryotaCordyceps SinensisnaLC-MS/MSyes


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


3-methylsulfanylpropanoic Acid

Mass-Spectra

Compound Details

Synonymous names
3-(Methylthio)propionic acid
646-01-5
3-methylthiopropionate
3-methylthiopropionic acid
3-(Methylthio)propanoic acid
4-Thiapentanoic acid
Propanoic acid, 3-(methylthio)-
3-methylsulfanylpropanoic acid
3-(Methylsulfanyl)propanoic acid
Propanoic acid 3-(methylthio)-
Propionic acid, 3-(methylthio)-
3-Methythiopropionic acid
3-methylthiopropanoic acid
3-methyl-thiopropionic acid
3-(Methythio)propionic acid
C4H8O2S
CHEBI:1438
F523ALI47D
3-Methylsulfanyl-Propionic Acid
3-(Methylmercapto)propionic Acid
3-(methyl-sulfanyl)-propanoic acid
3-(methylsulfanyl)propanoate
MFCD00059635
3-(methylthio)propanoate
UNII-F523ALI47D
3-methylsulfanylpropionic acid
4-Thiapentanoate
EINECS 211-460-9
3-METHYLTHIOPROPIONA
3(methylthio)propanoic acid
3-(Methylthio)propionicacid
SCHEMBL342851
CHEMBL116212
DTXSID70862354
3-(Methylsulfanyl)propanoic acid #
LMFA01130006
s6341
AKOS000202219
CS-6296
3-(METHYLMERCAPTO)PROPANOIC ACID
AS-10364
DA-69853
PD063944
HY-101401
M0811
NS00007379
EN300-16207
C08276
D87669
Q27105456
Z54719251
A8C
Microorganism:

Yes

IUPAC name3-methylsulfanylpropanoic acid
SMILESCSCCC(=O)O
InchiInChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)
FormulaC4H8O2S
PubChem ID563
Molweight120.17
LogP0.4
Atoms7
Bonds3
H-bond Acceptor3
H-bond Donor1
Chemical Classificationacids carboxylic acids sulfides thioethers sulfur compounds
CHEBI-ID1438
Supernatural-IDSN0040531

Species emitting the compound
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaStaphylococcus Xylosusn/an/ano
ProkaryotaOenococcus Oenin/an/ano
ProkaryotaLactobacillus Brevisn/an/ano
ProkaryotaLactobacillus Hilgardiin/an/ano
ProkaryotaLactobacillus Plantarumn/an/ano


Pentanedioic Acid

Compound Details

Synonymous names
GLUTARIC ACID
Pentanedioic acid
110-94-1
1,5-Pentanedioic acid
glutarate
1,3-Propanedicarboxylic acid
Pentandioic acid
n-Pyrotartaric acid
propane-1,3-dicarboxylic acid
Glutarsaeure
CHEBI:17859
HSDB 5542
NSC 9238
EINECS 203-817-2
UNII-H849F7N00B
BRN 1209725
DTXSID2021654
AI3-24247
H849F7N00B
NSC-9238
MFCD00004410
Abacavir related
DTXCID401654
NSC9238
4-02-00-01934 (Beilstein Handbook Reference)
1,3-PENTANEDIOIC ACID (RIFM)
68603-87-2
68937-69-9
CAS-110-94-1
ADIPIC ACID IMPURITY A (EP IMPURITY)
ADIPIC ACID IMPURITY A [EP IMPURITY]
Pentandioate
1czc
1,5-Pentanedioate
Glutaric acid, 99%
4lh3
1,3-Propanedicarboxylate
WLN: QV3VQ
pentanedioate;Glutaric acid
bmse000406
GLUTARIC ACID [MI]
SCHEMBL7414
GLUTARIC ACID [HSDB]
Pentanedioic acid Glutaric acid
CHEMBL1162495
Tox21_202448
Tox21_302871
BDBM50485550
s3152
AKOS000118800
CS-W009536
DB03553
HY-W008820
NCGC00249226-01
NCGC00256456-01
NCGC00259997-01
AS-13132
BP-21143
SY029948
G0069
G0245
NS00003673
EN300-17991
C00489
D70283
A802271
Q409622
Glutaric Acid (ca. 50% in Water, ca. 4.3mol/L)
J-011915
Q-201163
Z57127454
78FA13BF-E0C0-4EFC-948C-534CF45044E3
F2191-0242
Glutaric acid, certified reference material, TraceCERT(R)
InChI=1/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9
Microorganism:

No

IUPAC namepentanedioic acid
SMILESC(CC(=O)O)CC(=O)O
InchiInChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)
FormulaC5H8O4
PubChem ID743
Molweight132.11
LogP-0.3
Atoms9
Bonds4
H-bond Acceptor4
H-bond Donor2
Chemical Classificationorganic acids carboxylic acids acids
CHEBI-ID17859
Supernatural-IDSN0163759

mVOC Specific Details

Boiling Point
DegreeReference
200 °C peer reviewed
Vapor Pressure
PressureReference
0.50000144
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
Aspergillus NigerKate et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
Aspergillus Nigerinoculated potato samplesGC-MSno


2-hydroxyacetic Acid

Compound Details

Synonymous names
glycolic acid
2-Hydroxyacetic acid
hydroxyacetic acid
79-14-1
Hydroxyethanoic acid
Glycollic acid
Acetic acid, hydroxy-
glycolate
Polyglycolide
Acetic acid, 2-hydroxy-
Caswell No. 470
Kyselina glykolova
Kyselina hydroxyoctova
2-Hydroxyethanoic acid
HOCH2COOH
alpha-Hydroxyacetic acid
EPA Pesticide Chemical Code 000101
HSDB 5227
NSC 166
Kyselina glykolova [Czech]
AI3-15362
Kyselina hydroxyoctova [Czech]
Glycocide
GlyPure
BRN 1209322
NSC-166
EINECS 201-180-5
UNII-0WT12SX38S
MFCD00004312
GlyPure 70
0WT12SX38S
CCRIS 9474
DTXSID0025363
CHEBI:17497
.alpha.-Hydroxyacetic acid
GLYCOLLATE
DTXCID105363
NSC166
EC 201-180-5
4-03-00-00571 (Beilstein Handbook Reference)
GOA
GLYCOLIC ACID (MART.)
GLYCOLIC ACID [MART.]
C2H3O3-
Glycolate Standard: C2H3O3- @ 1000 microg/mL in H2O
glycolicacid
C2H4O3
Hydroxyethanoate
a-Hydroxyacetate
OceanBlu Barrier
OceanBlu Pre-Post
hydroxy-acetic acid
2-Hydroxyaceticacid
3-((3S,8R,9S,10R,13S,14S)-3-ethoxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pyridine
alpha-Hydroxyacetate
(R)-hydroxy ester
a-Hydroxyacetic acid
2-hydroxy acetic acid
2-hydroxy-acetic acid
2-hydroxyl ethanoic acid
HO-CH2-COOH
Glycolic acid 100 microg/mL in Acetonitrile
Hydroxyacetic acid solution
bmse000245
WLN: QV1Q
GLYCOLIC ACID [MI]
Glycolic acid (7CI,8CI)
GLYCOLIC ACID [VANDF]
Glycolic acid, p.a., 98%
pari 30% Glycolic Acid Peel
pari 70% Glycolic Acid Peel
Acetic acid, hydroxy- (9CI)
CHEMBL252557
GLYCOLIC ACID [WHO-DD]
Glycolic Acid, Crystal, Reagent
HYDROXYACETIC ACID [HSDB]
CHEBI:231641
BCP28762
Glycolic acid, >=97.0% (T)
STR00936
Tox21_301298
s6272
STL197955
AKOS000118921
Glycolic acid, ReagentPlus(R), 99%
CS-W016683
DB03085
HY-W015967
SB83760
CAS-79-14-1
USEPA/OPP Pesticide Code: 000101
NCGC00160612-01
NCGC00160612-02
NCGC00257533-01
DA-73802
1ST000963
G0110
G0196
NS00009686
EN300-19242
Glycolic acid, SAJ special grade, >=98.0%
C00160
C03547
D78078
Glycolic acid, Vetec(TM) reagent grade, 98%
HYDROXYACETIC ACID; HYDROXYETHANOIC ACID
Glycolic acid, BioXtra, >=98.0% (titration)
Q409373
J-509661
F2191-0224
Hydroxyacetic acid; Hydroxyethanoic acid; Glycollic acid
Z104473274
287EB351-FF9F-4A67-B4B9-D626406C9B13
Glycolic acid, certified reference material, TraceCERT(R)
InChI=1/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5
VILLAGE 11 FACTORY RELAX DAY AHA EXFOLIATING BODY
Glycolic acid, anhydrous, free-flowing, Redi-Dri(TM), ReagentPlus(R), 99%
Glycolic Acid, Pharmaceutical Secondary Standard; Certified Reference Material
O7Z
Microorganism:

Yes

IUPAC name2-hydroxyacetic acid
SMILESC(C(=O)O)O
InchiInChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)
FormulaC2H4O3
PubChem ID757
Molweight76.05
LogP-1.1
Atoms5
Bonds1
H-bond Acceptor3
H-bond Donor2
Chemical Classificationorganic acids carboxylic acids acids
CHEBI-ID17497
Supernatural-IDSN0003469

mVOC Specific Details

Boiling Point
DegreeReference
100 °C peer reviewed
Volatilization
A pKa of 3.6(1) indicates hydroxyacetic acid will exist almost entirely in the anion form at pH values of 5 to 9 and, therefore, volatilization from water surfaces is not expected to be an important fate process. Hydroxyacetic acid is not expected to volatilize from dry soil surfaces(SRC) based upon an extrapolated vapor pressure of 0.02 mm Hg(2).
Soil Adsorption
The Koc of hydroxyacetic acid is estimated as 0.14(SRC), using a measured log Kow of -1.11(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that hydroxyacetic acid is expected to have very high mobility in soil. The pKa of hydroxyacetic acid is 3.6(4), indicating that this compound will exist almost entirely in the anion form and anions generally do not adsorb more strongly to soils containing organic carbon and clay than their neutral counterparts(5).
Vapor Pressure
PressureReference
0.02
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
Meyerozyma GuilliermondiiXiong et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
Meyerozyma GuilliermondiiYEPD, 10 g/L yeast extrac, 20 g/L peptone, 20 g dextroseGC-MS and GC-IMSno


Oxaldehydic Acid

Mass-Spectra

Compound Details

Synonymous names
glyoxylic acid
298-12-4
2-Oxoacetic Acid
Glyoxalic acid
Oxoacetic acid
Oxoethanoic acid
Formylformic acid
Acetic acid, oxo-
Oxalaldehydic acid
alpha-Ketoacetic acid
oxaldehydic acid
Formic acid, formyl-
Acetic acid, 2-oxo-
glyoxalate
Kyselina glyoxylova
NSC 27785
CCRIS 1455
HSDB 5559
563-96-2
.alpha.-Ketoacetic acid
JQ39C92HH6
CHEBI:16891
glyox
oxoacetate
NSC27785
MFCD00006958
NSC-27785
2-OxoaceticAcid
GLYOXALATE, GLYOXYLATE
Glyoxalic acid pound 50% in water pound(c)
NSC 27785;Formylformic acid;Oxalaldehydic acid
Kyselina glyoxylova [Czech]
alpha-ketoaceticacid
GLV
OCHCOOH
EINECS 206-058-5
BRN 0741891
UNII-JQ39C92HH6
Formylformate
Glyoxalsaeure
Glyoxylsaeure
Oxalaldehydate
Oxoethanoate
glyoxilic acid
a-Ketoacetate
C2H2O3
alpha-Ketoacetate
2-Oxoacetate
(oxo)acetic acid
a-Ketoacetic acid
Acetic acid, oxo
Formic acid, formyl
Glyoxylic Acid 50%
OHCCO2H
Glyoxylic acid (8CI)
Glyoxylic acid anhydrous
WLN: VHVQ
dioxymethylene formaldehyde
EC 206-058-5
GLYOXYLIC ACID [MI]
Acetic acid, oxo- (9CI)
GLYOXALATE; GLYOXYLATE
4-03-00-01489 (Beilstein Handbook Reference)
GLYOXYLIC ACID [HSDB]
GLYOXYLIC ACID [INCI]
Glyoxylic acid, 50% in water
CHEMBL1162545
DTXSID5021594
GLYOXYLIC ACID [WHO-DD]
BDBM19472
Glyoxylic acid (50% in water)
AMY40947
STR06186
Glyoxylic acid, 50% w/w aq. soln
STL168883
AKOS005367012
CS-W019807
DB04343
MCULE-5307898766
HY-79494
ALLANTOIN IMPURITY A [EP IMPURITY]
2-OXOACETIC ACID (50% IN WATER)
G0366
NS00003540
EN300-20485
C00048
D70821
Q413552
W-105518
F2191-0150
0ADD8E81-5E77-4171-9241-E74AC05D4C8D
Microorganism:

Yes

IUPAC nameoxaldehydic acid
SMILESC(=O)C(=O)O
InchiInChI=1S/C2H2O3/c3-1-2(4)5/h1H,(H,4,5)
FormulaC2H2O3
PubChem ID760
Molweight74.04
LogP-0.3
Atoms5
Bonds1
H-bond Acceptor3
H-bond Donor1
Chemical Classificationaldehydes carboxylic acids organic acids
CHEBI-ID16891
Supernatural-IDSN0125709

mVOC Specific Details

Volatilization
The Henry's Law constant for glyoxylic acid is estimated as 3X10-9 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that glyoxylic acid is not expected to volatilize from moist soil or water surfaces(2). The pKa of glyoxylic acid is 3.3(3), indicating that this compound will exist primarily in the ionized form in water and moist soils and the anionic form of glyoxylic acid will not volatilize(SRC). Glyoxylic acid may volatilize from dry soil surfaces(SRC) based upon its vapor pressure of 1 mm Hg at 25 deg C(SRC), determined from a fragment constant estimation method(4).
Literature: (1) Meylan WM, Howard PH; Environ Toxicol Chem 10: 1283-93 (1991) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Dean JA; Lange's Handbook of Chemistry 13th ed. NY, NY: McGraw-Hill p. 5-40 (1985) (4) Lyman WJ; p. 31 in Environmental Exposure From Chemicals Vol I, Neely WB, Blau GE, eds, Boca Raton, FL: CRC Press (1985)
Solubility
Very soluble in water; slightly soluble in ethanol, ethyl ether, and benzene
Literature: Lide, DR (ed.). CRC Handbook of Chemistry and Physics. 81st Edition. CRC Press LLC, Boca Raton: FL 2000, p. 3-8
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc for glyoxylic acid can be estimated to be 1(SRC). According to a classification scheme(2), this estimated Koc value suggests that glyoxylic acid is expected to have very high mobility in soil. The pKa of glyoxylic acid is 3.3(3), which indicates that this compound will exist primarily as an anion in moist soil surfaces and anions are expected to have very high mobility in soils(SRC).
Literature: (1) Meylan WM et al; Environ Sci Technol 26: 1560-67 (1992) (2) Swann RL et al; Res Rev 85: 17-28 (1983) (3) Dean JA; Lange's Handbook of Chemistry 13th ed. NY: McGraw-Hill p. 5-40 (1985)
MS-Links
1D-NMR-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaBacillus Subtilisn/aNALee et al. 2012
ProkaryotaPaenibacillus Polymyxan/aNALee et al. 2012
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaBacillus SubtilisTryptic soy agarSPME coupled with GC-MSno
ProkaryotaPaenibacillus PolymyxaTryptic soy agarSPME coupled with GC-MSno


2-(2,5-dihydroxyphenyl)acetic Acid

Mass-Spectra

Compound Details

Synonymous names
Homogentisic acid
451-13-8
2,5-Dihydroxyphenylacetic acid
Alcapton
Homogentisate acid
Homogentisinic acid
2-(2,5-dihydroxyphenyl)acetic acid
homogentisate
(2,5-Dihydroxyphenyl)acetic acid
Benzeneacetic acid, 2,5-dihydroxy-
2,5-Dihydroxybenzeneacetic acid
2,5-Dihydroxy-alpha-toluic acid
Melanic acid
2,5-Dihydroxyphenylacetate
2,5-DHPOP
Acetic acid, (2,5-dihydroxyphenyl)-
BRN 2692860
2-(3,6-DIHYDROXYPHENYL)ACETIC ACID
2,5-Dihydroxy-.alpha.-toluic acid
NP8UE6VF08
MFCD00004324
NSC-88940
71694-00-3
2,5-dihydroxy-benzeneacetic acid
EINECS 207-192-7
NSC 88940
UNII-NP8UE6VF08
Homogentisinate
1ajp
4aq6
2,5-Dihydroxy-a-toluate
bmse000200
2,5-Dihydroxy-alpha-toluate
2,5-Dihydroxy-benzeneacetate
4-10-00-01506 (Beilstein Handbook Reference)
2,5-Dihydroxy-a-toluic acid
Homogentisic acid, crystalline
SCHEMBL155333
HOMOGENTISIC ACID [MI]
(2,5-dihydroxyphenyl)-Acetate
Benzeneacetic acid,5-dihydroxy-
DTXSID1060005
Acetic acid,5-dihydroxyphenyl)-
CHEBI:44747
2-(2,5-dihydroxyphenyl)aceticacid
(2,5-dihydroxyphenyl)-Acetic acid
NSC88940
s9352
Homogentisic acid, analytical standard
AKOS004910342
DB08327
1ST40047
AS-19326
SY051598
DB-020087
HY-113283
CS-0059508
D1050
NS00015132
C00544
T70932
A826718
Q416054
W-109536
5A20D3D5-DF92-400D-AB62-07CC3E7DBFBB
HQ9
InChI=1/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12
Microorganism:

No

IUPAC name2-(2,5-dihydroxyphenyl)acetic acid
SMILESC1=CC(=C(C=C1O)CC(=O)O)O
InchiInChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)
FormulaC8H8O4
PubChem ID780
Molweight168.15
LogP0.5
Atoms12
Bonds2
H-bond Acceptor4
H-bond Donor3
Chemical Classificationacids benzenoids carboxylic acids phenols aromatic compounds organic acids
CHEBI-ID44747
Supernatural-IDSN0145024

mVOC Specific Details

MS-Links
1D-NMR-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaPleurotus OstreatusnaKoreaKim et al. 2008
EukaryotaFlammulina VelutipesnaKoreaKim et al. 2008
EukaryotaInonotus ObliquusnaKoreaKim et al. 2008
EukaryotaPhellinus LinteusnaKoreaKim et al. 2008
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaPleurotus OstreatusnaHPLCyes
EukaryotaFlammulina VelutipesnaHPLCyes
EukaryotaInonotus ObliquusnaHPLCyes
EukaryotaPhellinus LinteusnaHPLCyes