Results for:
chemical Classification: organic 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-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


Acetic Acid

Mass-Spectra

Compound Details

Synonymous names
acetic acid
ethanoic acid
64-19-7
Acetic acid glacial
Ethylic acid
Vinegar acid
Glacial acetic acid
Acetic acid, glacial
Methanecarboxylic acid
Acetasol
Essigsaeure
Acide acetique
Pyroligneous acid
Vinegar
Azijnzuur
Aceticum acidum
Acido acetico
Octowy kwas
Aci-jel
HOAc
ethoic acid
Kyselina octova
Orthoacetic acid
AcOH
Azijnzuur [Dutch]
Ethanoic acid monomer
Acetic
Essigsaeure [German]
Caswell No. 003
Otic Tridesilon
Octowy kwas [Polish]
Acetic acid (natural)
Acide acetique [French]
Acido acetico [Italian]
FEMA No. 2006
Kyselina octova [Czech]
MeCOOH
Acetic acid-17O2
Otic Domeboro
Acidum aceticum glaciale
Acidum aceticum
CH3-COOH
acetic acid-
CH3CO2H
UN2789
UN2790
EPA Pesticide Chemical Code 044001
NSC 132953
NSC-132953
NSC-406306
BRN 0506007
Acetic acid, diluted
INS NO.260
Acetic acid [JAN]
DTXSID5024394
MeCO2H
CHEBI:15366
AI3-02394
CH3COOH
INS-260
Q40Q9N063P
E-260
10.Methanecarboxylic acid
CHEMBL539
NSC-111201
NSC-112209
NSC-115870
NSC-127175
Acetic acid-2-13C,d4
INS No. 260
DTXCID304394
E 260
Acetic-13C2 acid (8CI,9CI)
Ethanoat
Shotgun
MFCD00036152
Acetic acid, of a concentration of more than 10 per cent, by weight, of acetic acid
285977-76-6
68475-71-8
C2:0
acetyl alcohol
Orlex
Vosol
ACETIC-1-13C-2-D3 ACID-1 H (D)
WLN: QV1
ACETIC ACID (MART.)
ACETIC ACID [MART.]
Acetic acid, >=99.7%
57745-60-5
63459-47-2
FEMA Number 2006
ACETIC-13C2-2-D3 ACID, 97 ATOM % 13C, 97 ATOM % D
Acetic acid, ACS reagent, >=99.7%
ACY
HSDB 40
CCRIS 5952
79562-15-5
methane carboxylic acid
EINECS 200-580-7
Acetic acid 0.25% in plastic container
Essigsaure
Ethylate
acetic aicd
acetic-acid
Glacial acetate
acetic cid
actic acid
UNII-Q40Q9N063P
acetic -acid
Distilled vinegar
Methanecarboxylate
Acetic acid, glacial [USP:JAN]
Acetasol (TN)
Acetic acid,glacial
Carboxymethyl radical
for LC-MS
Vinegar (Salt/Mix)
HOOCCH3
546-67-8
Acetic acid LC/MS Grade
ACETIC ACID [II]
ACETIC ACID [MI]
Acetic acid, ACS reagent
bmse000191
bmse000817
bmse000857
Otic Domeboro (Salt/Mix)
EC 200-580-7
Acetic acid (JP17/NF)
ACETIC ACID [FHFI]
ACETIC ACID [INCI]
Acetic Acid [for LC-MS]
ACETIC ACID [VANDF]
NCIOpen2_000659
NCIOpen2_000682
Acetic acid, glacial (USP)
4-02-00-00094 (Beilstein Handbook Reference)
77671-22-8
Glacial acetic acid (JP17)
UN 2790 (Salt/Mix)
ACETIC ACID [WHO-DD]
ACETIC ACID [WHO-IP]
ACETICUM ACIDUM [HPUS]
GTPL1058
Acetic Acid Glacial HPLC Grade
Acetic acid, analytical standard
Acetic acid, Glacial USP grade
Acetic acid, puriss., >=80%
Acetic acid, 99.8%, anhydrous
Acetic acid, AR, >=99.8%
Acetic acid, LR, >=99.5%
DTXSID001043500
Acetic acid, extra pure, 99.8%
Acetic acid, 99.5-100.0%
Acetic acid, Glacial, ACS Reagent
STR00276
Acetic acid, puriss., 99-100%
Tox21_301453
Acetic acid, glacial, >=99.85%
BDBM50074329
FA 2:0
LMFA01010002
NSC132953
NSC406306
STL264240
Acetic acid, for HPLC, >=99.8%
AKOS000268789
ACIDUM ACETICUM [WHO-IP LATIN]
DB03166
MCULE-8295936189
UN 2789
Acetic acid, >=99.5%, FCC, FG
Acetic acid, natural, >=99.5%, FG
Acetic acid, ReagentPlus(R), >=99%
CAS-64-19-7
USEPA/OPP Pesticide Code: 044001
Acetic acid, USP, 99.5-100.5%
NCGC00255303-01
Acetic acid 1000 microg/mL in Methanol
Acetic acid, SAJ first grade, >=99.0%
DB-085748
Acetic acid 1000 microg/mL in Acetonitrile
Acetic acid, >=99.99% trace metals basis
Acetic acid, JIS special grade, >=99.7%
Acetic acid, purified by double-distillation
NS00002089
Acetic acid, UV HPLC spectroscopic, 99.9%
EN300-18074
Acetic acid, Vetec(TM) reagent grade, >=99%
Bifido Selective Supplement B, for microbiology
C00033
D00010
ORLEX HC COMPONENT ACETIC ACID, GLACIAL
Q47512
VOSOL HC COMPONENT ACETIC ACID, GLACIAL
Acetic acid, glacial, electronic grade, 99.7%
TRIDESILON COMPONENT ACETIC ACID, GLACIAL
A834671
ACETASOL HC COMPONENT ACETIC ACID, GLACIAL
Acetic acid, >=99.7%, SAJ super special grade
ACETIC ACID, GLACIAL COMPONENT OF BOROFAIR
ACETIC ACID, GLACIAL COMPONENT OF ORLEX HC
ACETIC ACID, GLACIAL COMPONENT OF VOSOL HC
SR-01000944354
ACETIC ACID, GLACIAL COMPONENT OF TRIDESILON
SR-01000944354-1
ACETIC ACID, GLACIAL COMPONENT OF ACETASOL HC
Glacial acetic acid, meets USP testing specifications
InChI=1/C2H4O2/c1-2(3)4/h1H3,(H,3,4
Acetic acid, >=99.7%, suitable for amino acid analysis
Acetic acid, >=99.7%, for titration in non-aqueous medium
Acetic acid, for luminescence, BioUltra, >=99.5% (GC)
Acetic acid, p.a., ACS reagent, reag. ISO, reag. Ph. Eur., 99.8%
Acetic acid, semiconductor grade MOS PURANAL(TM) (Honeywell 17926)
Glacial acetic acid, United States Pharmacopeia (USP) Reference Standard
Acetic acid, puriss. p.a., ACS reagent, reag. ISO, reag. Ph. Eur., >=99.8%
Glacial Acetic Acid, Pharmaceutical Secondary Standard; Certified Reference Material
158461-04-2
2887-46-9
Acetic acid, puriss., meets analytical specification of Ph. Eur., BP, USP, FCC, 99.8-100.5%
Microorganism:

Yes

IUPAC nameacetic acid
SMILESCC(=O)O
InchiInChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)
FormulaC2H4O2
PubChem ID176
Molweight60.05
LogP-0.2
Atoms4
Bonds0
H-bond Acceptor2
H-bond Donor1
Chemical Classificationacids organic acids
CHEBI-ID15366
Supernatural-IDSN0314461

mVOC Specific Details

Boiling Point
DegreeReference
117.9 °C peer reviewed
Volatilization
The Henry's Law constant for acetic acid has been experimentally determined to be 1.43X10-7 atm-cu m/mole at 25 deg C(1). This Henry's Law constant indicates that acetic acid is expected to be essentially nonvolatile from water surfaces(2). Acetic acid's Henry's Law constant indicates that volatilization from moist soil surfaces is not expected to be an important fate process(SRC). Acetic acid is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 15.7 mm Hg at 25 deg C(3).
Literature: (1) Johnson BJ et al; J Atmos Chem 24: 113-119 (1996) (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; Physical and Thermodynamic Properties of Pure Chemicals: Data Compilation. Design Inst Phys Prop Data, Amer Inst Chem Eng. New York, NY: Hemisphere Pub Corp (1989)
Soil Adsorption
A log Koc of 0.00 (Koc = 1), which was derived from experimental measurements, has been reported for acetic acid(1,2). According to a classification scheme(3), this Koc value suggests that acetic acid is expected to have very high mobility in soil. No detectable sorption was measured for acetic acid using the OECD Guideline 106 method employing an acidic forest soil, pH 2.8, an agricultural soil, pH 6.7, and a lake sediment, pH 7.1(4). Adsorption of acetic acid to 3 nearshore marine sediments collected from three different locations resulted in Kd values of 0.65 (Koc = 228), 0.085 (Koc = 6.5) and 0.046 (Koc = 27) using clastic mud (3.5% organic carbon, pH 7.0), muddy sand (1.3% organic carbon, pH 7.7), and carbonate sand (0.17% organic carbon, pH 8.1), respectively(5). The pKa of acetic acid is 4.76(6), indicating that this compound will exist partially in anion form in the environment and anions generally do not adsorb more strongly to soils containing organic carbon and clay than their neutral counterparts(7).
Literature: (1) Schuurmann G et al; Environ Sci Technol 40: 7005-7011 (Supplemental material) (2006) (2) Meylan WM et al; Environ Sci Technol 26: 1560-7 (1992) (3) Swann RL et al; Res Rev 85: 17-28 (1983) (4) Von Oepen B et al; Chemosphere 22: 285-304 (1991) (5) Sansone JF et al; Geochimica et Cosmochimica Acta 51: 1889-1896 (1987) (6) Serjeant EP, Dempsey B; Ionisation Constants of Organic Acids in Aqueous Solution. IUPAC Chemical Data Series No. 23. New York, NY: Pergamon Press, p. 989 (1979) (7) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000)
Literature: #In 24 hr aqueous adsorption studies using montmorillonite and kaolinite clay adsorbents, 2.4-30.4% of added acetic acid was observed to be in the adsorbed phase(1). In adsorption studies using the adsorbent hydroxyapatite (a mineral which occurs in the environment as a result of the diagenesis of skeletal apatite), only 5% of added acetic acid (in aqueous solution, pH 8.0) became adsorbed to the hydroxyapatite(2). Acetic acid has been noted to leach from biological disposal areas(3).
Literature: (1) Hemphill L, Swanson WS; Proc of the 18th Industrial Waste Conf, Eng Bull Purdue Univ, Lafayette IN 18: 204-17 (1964) (2) Gordon AS, Millero FJ; Microb Ecol 11: 289-98 (1985) (3) Abrams EF et al; Identification of Organic Compounds in Effluents from Industrial Sources. USEPA-560/3-75-002 p. 3 (1975)
Vapor Pressure
PressureReference
15.7 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.
MS-Links
MS-MS Spectrum 2640 - LC-ESI-QQ (API3000, Applied Biosystems) 50V Negative
MS-MS Spectrum 2637 - LC-ESI-QQ (API3000, Applied Biosystems) 20V Negative
MS-MS Spectrum 2638 - LC-ESI-QQ (API3000, Applied Biosystems) 30V Negative
MS-MS Spectrum 179743
MS-MS Spectrum 182077
MS-MS Spectrum 182078
MS-MS Spectrum 71 - Quattro_QQQ 40V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 179744
MS-MS Spectrum 70 - Quattro_QQQ 25V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 2636 - LC-ESI-QQ (API3000, Applied Biosystems) 10V Negative
MS-MS Spectrum 179742
MS-MS Spectrum 69 - Quattro_QQQ 10V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 182076
MS-MS Spectrum 2635 - EI-B (HITACHI M-80B) Positive
MS-MS Spectrum 2639 - LC-ESI-QQ (API3000, Applied Biosystems) 40V Negative
1D-NMR-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaPseudomonas AeruginosaNANAZhu et al. 2010
ProkaryotaStaphylococcus AureusNANAZhu et al. 2010
ProkaryotaBurkholderia CepaciaNANAThorn et al. 2011
ProkaryotaBurkholderia CepaciaNANADryahina et al. 2016
ProkaryotaEscherichia ColiNANAAllardyce et al. 2006
ProkaryotaEscherichia ColiNANAAllardyce et al. 2006
ProkaryotaEscherichia ColiNANAThorn et al. 2011
ProkaryotaNeisseria MeningitidisNANAAllardyce et al. 2006
ProkaryotaNeisseria MeningitidisNANAScotter et al. 2006
ProkaryotaProteus MirabilisNANAThorn et al. 2011
ProkaryotaPseudomonas AeruginosaNANAAllardyce et al. 2006
ProkaryotaPseudomonas AeruginosaNANADryahina et al. 2016
ProkaryotaStaphylococcus AureusNANAAllardyce et al. 2006
ProkaryotaStaphylococcus AureusNANAThorn et al. 2011
ProkaryotaStaphylococcus AureusNANADryahina et al. 2016
ProkaryotaStenotrophomonas MaltophiliaNANADryahina et al. 2016
ProkaryotaStreptococcus PneumoniaeNANAAllardyce et al. 2006
ProkaryotaEscherichia ColiNANAFitzgerald et al. 2021
ProkaryotaStaphylococcus AureusNANAFitzgerald et al. 2021
ProkaryotaKlebsiella PneumoniaeNANARees et al. 2016a
ProkaryotaPseudomonas AeruginosaNANABean et al. 2012
ProkaryotaPseudomonas AeruginosaNANADavis et al. 2020
EukaryotaAspergillus FumigatusNANABazemore et al. 2012
ProkaryotaEscherichia ColiNANABoots et al. 2014
ProkaryotaHaemophilus InfluenzaeNANAFilipiak et al. 2012
ProkaryotaStaphylococcus AureusNANAFilipiak et al. 2012
ProkaryotaStreptococcus PneumoniaeNANAFilipiak et al. 2012
ProkaryotaStaphylococcus EpidermidisNATimm et al. 2018
EukaryotaTrichoderma Harzianum0NALi et al. 2018
EukaryotaTrichoderma Virens0NALi et al. 2018
EukaryotaTrichoderma HarzianumNALi et al. 2018
EukaryotaTrichoderma VirensNALi et al. 2018
ProkaryotaPseudomonas Sp.antifungal activity against Thielaviopsis ethacetica mycelial growthBrazilian Biorenewables National Laboratory – LNBR/CNPEM Microorganism Collection, Campinas, SP; isolatedfrom soil and roots of highly productive sugarcane-producing regions; BrazilFreitas et al. 2022
ProkaryotaArthrobacter Nicotinovoransstimulate growth in Arabidopsis thaliana seedlings depending on inoculum concentrationavocado trees (Persea americana) rhizosphereGamboa-Becerra et al. 2022
ProkaryotaErwinia Persicinaavocado trees (Persea americana) rhizosphereGamboa-Becerra et al. 2022
ProkaryotaStaphylococcus AureusLeibnitz Institute DSMZ-German Collection of Microorganisms and Cell Cultures GmbHFitzgerald et al. 2020
ProkaryotaEscherichia ColiLeibnitz Institute DSMZ-German Collection of Microorganisms and Cell Cultures GmbHFitzgerald et al. 2020
ProkaryotaStaphylococcus Epidermidisstrains were provided by Prof. O'Gara at NUI GalwayFitzgerald et al. 2020
EukaryotaMortierella Alpina/globalpinaisolate from different types of soil in AustriaTelagathoti et al. 2021
EukaryotaMortierella Angustaisolate from different types of soil in AustriaTelagathoti et al. 2021
EukaryotaMortierella Bainieriisolate from different types of soil in AustriaTelagathoti et al. 2021
EukaryotaLinnemannia Exiguaisolate from different types of soil in AustriaTelagathoti et al. 2021
EukaryotaLinnemannia Gamsiiisolate from different types of soil in AustriaTelagathoti et al. 2021
EukaryotaMortierella Gemmiferaisolate from different types of soil in AustriaTelagathoti et al. 2021
EukaryotaPodila Horticolaisolate from different types of soil in AustriaTelagathoti et al. 2021
EukaryotaPodila Humilis/verticilataisolate from different types of soil in AustriaTelagathoti et al. 2021
EukaryotaLinnemannia Hyalinaisolate from different types of soil in AustriaTelagathoti et al. 2021
EukaryotaEntomortierella Parvisporaisolate from different types of soil in AustriaTelagathoti et al. 2021
EukaryotaMortierella Pseudozygosporaisolate from different types of soil in AustriaTelagathoti et al. 2021
EukaryotaMortierella Solitariaisolate from different types of soil in AustriaTelagathoti et al. 2021
EukaryotaMortierella Zonataisolate from different types of soil in AustriaTelagathoti et al. 2021
ProkaryotaStaphylococcus AureusAmerican Type Culture CollectionJenkins and Bean 2020
ProkaryotaBacillus VelezensisNARiu et al. 2022
ProkaryotaEscherichia ColiSwedish Institute for Communicable Disease Control (SMI), Stockholm, SwedenSousa et al. 2023
ProkaryotaBacillus Subtilispromote biomass production of Arabidopsis thalianarhizosphere of Haloxylon ammodendronHe et al. 2023
ProkaryotaBurkholderia Tropican/aNATenorio-Salgado et al. 2013
ProkaryotaBacillus Sp.Highly attractive to Mexican fruit flies.NASchulz and Dickschat 2007
ProkaryotaStaphylococcus Sp.Highly attractive to Mexican fruit flies.NASchulz and Dickschat 2007
ProkaryotaClostridium Sp.n/aNAStotzky and Schenck 1976
ProkaryotaVeillonella Sp.Reduction of heat resistant spores, prevention of spore formation of Salmonella typhimurium, Salmonella enteritidis, Escherichia coli, Pseudomonas aeroginosa, Clostridium perfringenes and Clostridium difficile.NAHinton and Hume 1995
ProkaryotaBacteroides FragilisReduction of heat resistant spores, prevention of spore formation of Salmonella typhimurium, Salmonella enteritidis, Escherichia coli, Pseudomonas aeroginosa, Clostridium perfringenes and Clostridium difficile.NAHinton and Hume 1995
EukaryotaPenicillium Aurantiogriseumn/aNABörjesson et al. 1990
ProkaryotaBacteroides Biviusn/aNAWiggins et al. 1985
ProkaryotaBacteroides Distasonisn/aNAWiggins et al. 1985
ProkaryotaBacteroides Ovatusn/aNAWiggins et al. 1985
ProkaryotaBacteroides Thetaiotaomicronn/aNAWiggins et al. 1985
ProkaryotaBacteroides Vulgatusn/aNAWiggins et al. 1985
ProkaryotaClostridium Cadaverumn/aNAWiggins et al. 1985
ProkaryotaClostridium Histolyticumn/aNAWiggins et al. 1985
ProkaryotaClostridium Tertiumn/aNAWiggins et al. 1985
ProkaryotaClostridium Bifermentansn/aNAWiggins et al. 1985
ProkaryotaClostridium Fallaxn/aNAWiggins et al. 1985
ProkaryotaClostridium Butyricumn/aNAWiggins et al. 1985
ProkaryotaClostridium Sporogenesn/aNAWiggins et al. 1985
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
ProkaryotaOenococcus Oenin/aNATracey and Britz 1989
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
ProkaryotaActinobacillus Actinomycetemcomitansn/aNAKurita-Ochiai et al. 1995
ProkaryotaCapnocytophaga Ochracean/aNAKurita-Ochiai et al. 1995
ProkaryotaEscherichia Colin/aNABunge et al. 2008
ProkaryotaShigella Flexnerin/aNABunge et al. 2008
ProkaryotaSalmonella Enterican/aNABunge et al. 2008
EukaryotaCandida Tropicalisn/aNABunge et al. 2008
ProkaryotaSerratia Sp.n/aNABruce et al. 2004
EukaryotaSaccharomyces Cerevisiaen/aNABruce et al. 2004
EukaryotaTuber Excavatumn/aFortywoodland of the Basilicata regionMauriello et al. 2004
EukaryotaTuber Aestivumn/aAgricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).Diaz et al. 2003
EukaryotaTuber Melanosporumn/aAgricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).Diaz et al. 2003
EukaryotaMuscodor Albusn/aNACorcuff et al. 2011
ProkaryotaKlebsiella Pneumoniaen/aNAJulak et al. 2003
ProkaryotaStaphylococcus Aureusn/aNAJulak et al. 2003
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
ProkaryotaAcinetobacter Baumanniiclinical exudatesJulak et al. 2003
ProkaryotaActinomyces Europaeusclinical exudatesJulak et al. 2003
ProkaryotaActinomyces Naeslundiiclinical exudatesJulak et al. 2003
ProkaryotaBacteroides Capillosusclinical exudatesJulak et al. 2003
ProkaryotaBacteroides Pyogenesclinical exudatesJulak et al. 2003
ProkaryotaClostridium Difficileclinical exudatesJulak et al. 2003
ProkaryotaClostridium Perfringensclinical exudatesJulak et al. 2003
ProkaryotaClostridium Ramosumclinical exudatesJulak et al. 2003
ProkaryotaClostridium Septicumclinical exudatesJulak et al. 2003
ProkaryotaEnterococcus Faecalisclinical 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
ProkaryotaNocardia Sp.clinical exudatesJulak et al. 2003
ProkaryotaPeptostreptococcus Anaerobiusclinical exudatesJulak et al. 2003
ProkaryotaPeptostreptococcus Asaccharolyticusclinical exudatesJulak et al. 2003
ProkaryotaPeptostreptococcus Prevotiiclinical exudatesJulak et al. 2003
ProkaryotaPropionibacterium Acnesclinical exudatesJulak et al. 2003
ProkaryotaPropionibacterium Propionicumclinical exudatesJulak et al. 2003
ProkaryotaProteus Mirabilisclinical exudatesJulak et al. 2003
ProkaryotaStaphylococcus Epidermidisclinical exudatesJulak et al. 2003
ProkaryotaStreptococcus Agalactiaeclinical exudatesJulak et al. 2003
ProkaryotaStreptococcus Pyogenesclinical exudatesJulak et al. 2003
ProkaryotaStreptococcus Viridansclinical exudatesJulak et al. 2003
EukaryotaCandida Albicansclinical exudatesJulak et al. 2003
ProkaryotaStreptococcus Uberismilk of cowsHettinga et al. 2008
ProkaryotaStreptococcus Dysgalactiaemilk of cowsHettinga et al. 2008
ProkaryotaStreptococcus PneumoniaeclinicPreti et al. 2009
ProkaryotaHaemophilus InfluenzaeclinicPreti et al. 2009
EukaryotaSaccharomyces Cerevisiaegrape vineBecher et al. 2012
EukaryotaPenicillium CamembertiNALarsen 1998
EukaryotaPenicillium CaseifulvumNALarsen 1998
ProkaryotaArthrobacter Agilisnarhizosphere of maize plantsVelázquez-Becerra et al. 2011
ProkaryotaPseudomonas Brassicacearumreduces mycelium growth and sclerotia germination of Sclerotinia sclerotiorum USB-F593; lyses red blood cellsrhizosphere of bean plants, southern ItalyGiorgio et al. 2015
ProkaryotaPseudomonas Simiaenarhizosphere of a soybean field in the province of Rajasthan, IndiaVaishnav et al. 2016
ProkaryotaLactobacillus RhamnosusnaDomiati cheesePogačić et al. 2016
ProkaryotaLentilactobacillus BuchneriNANASquara et al. 2022
ProkaryotaLacticaseibacillus ParacaseiNANASquara et al. 2022
EukaryotaZygosaccharomyces RouxiiNANAPei et al. 2022
ProkaryotaSerratia Sp.NANAAlmeida et al. 2022
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 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
EukaryotaWickerhamomyces AnomalusNANAShi et al. 2022
ProkaryotaBacillus SubtilisNANALee et al. 2023
ProkaryotaAcetobacter IndonesiensisNANATran et al. 2022
Lentinula EdodesGeng et al. 2024
Lactiplantibacillus PlantarumChen et al. 2023
Lactobacillus PlantarumZhang et al. 2023
Bacillus ThuringiensisKoilybayeva et al. 2023
Bacillus ToyonensisKoilybayeva et al. 2023
Bacillus AcidiproducensKoilybayeva et al. 2023
Bacillus CereusKoilybayeva et al. 2023
Bacillus SafensisKoilybayeva et al. 2023
Lactobacillus PlantarumMa et al. 2023
Aspergillus FlavusKate et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaPseudomonas AeruginosaTSBSESI-MSno
ProkaryotaStaphylococcus AureusTSBSESI-MSno
ProkaryotaBurkholderia CepaciaTYESIFT-MSno
ProkaryotaBurkholderia CepaciaNBSIFT-MSno
ProkaryotaBurkholderia CepaciaMHBSIFT-MSno
ProkaryotaBurkholderia CepaciaBHISIFT-MSno
ProkaryotaEscherichia Colihuman bloodSIFT-MSno
ProkaryotaEscherichia ColiBacT/ALERT FASIFT-MSno
ProkaryotaEscherichia ColiTYESIFT-MSno
ProkaryotaNeisseria Meningitidishuman bloodSIFT-MSno
ProkaryotaProteus MirabilisTYESIFT-MSno
ProkaryotaPseudomonas Aeruginosahuman bloodSIFT-MSno
ProkaryotaPseudomonas AeruginosaNBSIFT-MSno
ProkaryotaPseudomonas AeruginosaBHISIFT-MSno
ProkaryotaPseudomonas AeruginosaMHBSIFT-MSno
ProkaryotaStaphylococcus Aureushuman bloodSIFT-MSno
ProkaryotaStaphylococcus AureusTYESIFT-MSno
ProkaryotaStaphylococcus AureusMHBSIFT-MSno
ProkaryotaStaphylococcus AureusNBSIFT-MSno
ProkaryotaStaphylococcus AureusBHISIFT-MSno
ProkaryotaStenotrophomonas MaltophiliaMHBSIFT-MSno
ProkaryotaStenotrophomonas MaltophiliaBHISIFT-MSno
ProkaryotaStenotrophomonas MaltophiliaNBSIFT-MSno
ProkaryotaStreptococcus Pneumoniaehuman bloodSIFT-MSno
ProkaryotaEscherichia ColiBHISPME/GC-MSno
ProkaryotaEscherichia ColiTSBSPME/GC-MSno
ProkaryotaEscherichia ColiLBSPME/GC-MSno
ProkaryotaStaphylococcus AureusBHISPME/GC-MSno
ProkaryotaStaphylococcus AureusTSBSPME/GC-MSno
ProkaryotaStaphylococcus AureusLBSPME/GC-MSno
ProkaryotaKlebsiella Pneumoniaehuman bloodSPME/GCxGC-MSno
ProkaryotaPseudomonas Aeruginosalysogeny brothSPME/GCxGC-MSno
ProkaryotaPseudomonas AeruginosaLB brothSPME/GCxGC-MSno
EukaryotaAspergillus FumigatusSDA + ElastinTD/GC-MSno
ProkaryotaEscherichia ColiMueller–HintonTD/GC-MSno
ProkaryotaHaemophilus InfluenzaeTryptic soya supp. factors X&VTD/GC-MSno
ProkaryotaStaphylococcus Aureustryptic soy brothTD/GC-MSno
ProkaryotaStreptococcus PneumoniaeTryptic soyaTD/GC-MSno
ProkaryotaStaphylococcus EpidermidisTSASPME, GC-MSno
EukaryotaTrichoderma HarzianumPDA plateSPME-GC-MSno
EukaryotaTrichoderma VirensPDA plateSPME-GC-MSno
EukaryotaTrichoderma Harzianumpotato dextrose agarSPME, GC-MSno
EukaryotaTrichoderma Virenspotato dextrose agarSPME, GC-MSno
ProkaryotaPseudomonas Sp.LB mediaHS-SPME/GC-MSno
ProkaryotaPseudomonas Sp.LB media, DYGS mediaHS-SPME/GC-MSno
ProkaryotaArthrobacter NicotinovoransLB mediaSPME/GC-MSno
ProkaryotaErwinia PersicinaLB mediaSPME/GC-MSno
ProkaryotaStaphylococcus AureusTSB mediaHS-SPME/GC-MSno
ProkaryotaEscherichia ColiTSB mediaHS-SPME/GC-MSno
ProkaryotaStaphylococcus EpidermidisTSB mediaHS-SPME/GC-MSno
EukaryotaMortierella Alpina/globalpinaPD agarPTR-ToF-MSno
EukaryotaMortierella AngustaPD agarPTR-ToF-MSno
EukaryotaMortierella BainieriPD agarPTR-ToF-MSno
EukaryotaLinnemannia ExiguaPD agarPTR-ToF-MSno
EukaryotaLinnemannia GamsiiPD agarPTR-ToF-MSno
EukaryotaMortierella GemmiferaPD agarPTR-ToF-MSno
EukaryotaPodila HorticolaPD agarPTR-ToF-MSno
EukaryotaPodila Humilis/verticilataPD agarPTR-ToF-MSno
EukaryotaLinnemannia HyalinaPD agarPTR-ToF-MSno
EukaryotaEntomortierella ParvisporaPD agarPTR-ToF-MSno
EukaryotaMortierella PseudozygosporaPD agarPTR-ToF-MSno
EukaryotaMortierella SolitariaPD agarPTR-ToF-MSno
EukaryotaMortierella ZonataPD agarPTR-ToF-MSno
ProkaryotaStaphylococcus AureusBHI media, TSB mediaHS-SPME/GC×GC-TOFMSno
ProkaryotaBacillus VelezensisTSA mediaSPME/GC-MSno
ProkaryotaEscherichia Colirocket lysateHS-SPME/GC-MSno
ProkaryotaBacillus Subtilis1/2 MS mediaSPME/GC-MSno
ProkaryotaBurkholderia TropicaPotato dextrose agarHeadspace trapping/ GC-MSno
ProkaryotaBacillus Sp.n/an/ano
ProkaryotaStaphylococcus Sp.n/an/ano
ProkaryotaClostridium Sp.n/an/ano
ProkaryotaVeillonella Sp.n/an/ano
ProkaryotaBacteroides Fragilisn/an/ano
EukaryotaPenicillium Aurantiogriseumn/an/ano
ProkaryotaBacteroides Biviusn/an/ano
ProkaryotaBacteroides Distasonisn/an/ano
ProkaryotaBacteroides Ovatusn/an/ano
ProkaryotaBacteroides Thetaiotaomicronn/an/ano
ProkaryotaBacteroides Vulgatusn/an/ano
ProkaryotaClostridium Cadaverumn/an/ano
ProkaryotaClostridium Histolyticumn/an/ano
ProkaryotaClostridium Tertiumn/an/ano
ProkaryotaClostridium Bifermentansn/an/ano
ProkaryotaClostridium Fallaxn/an/ano
ProkaryotaClostridium Butyricumn/an/ano
ProkaryotaClostridium Sporogenesn/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
ProkaryotaOenococcus Oenin/an/ano
ProkaryotaPorphyromonas Gingivalisn/an/ano
ProkaryotaPrevotella Loescheiin/an/ano
ProkaryotaPrevotella Intermedian/an/ano
ProkaryotaFusobacterium Nucleatumn/an/ano
ProkaryotaActinobacillus Actinomycetemcomitansn/an/ano
ProkaryotaCapnocytophaga Ochracean/an/ano
ProkaryotaEscherichia Colin/an/ano
ProkaryotaShigella Flexnerin/an/ano
ProkaryotaSalmonella Enterican/an/ano
EukaryotaCandida Tropicalisn/an/ano
ProkaryotaSerratia Sp.n/an/ano
EukaryotaSaccharomyces Cerevisiaen/an/ano
EukaryotaTuber Excavatumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)no
EukaryotaTuber Aestivumn/an/ano
EukaryotaTuber Melanosporumn/an/ano
EukaryotaMuscodor Albusn/aHeadspace sampler/GC-MSno
ProkaryotaKlebsiella PneumoniaeVF (peptone, NaCl) and VL broth (casein hydrolysate, yeast extract, beef extract, cysteine, glucose, NaCl)HS-SPME/GC-MS no
ProkaryotaStaphylococcus AureusVF (peptone, NaCl) and VL broth (casein hydrolysate, yeast extract, beef extract, cysteine, glucose, NaCl)HS-SPME/GC-MS no
ProkaryotaAzospirillum BrasilenseTSASPME-GCno
ProkaryotaBacillus PumilusTSASPME-GCno
ProkaryotaAcinetobacter Baumanniipeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaActinomyces Europaeuspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaActinomyces Naeslundiipeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaBacteroides Capillosuspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaBacteroides Pyogenespeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaClostridium Difficilepeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaClostridium Perfringenspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaClostridium Ramosumpeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaClostridium Septicumpeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaEnterococcus Faecalispeptone/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
ProkaryotaNocardia Sp.peptone/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
ProkaryotaPropionibacterium Acnespeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaPropionibacterium Propionicumpeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaProteus Mirabilispeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaStaphylococcus Epidermidispeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaStreptococcus Agalactiaepeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaStreptococcus Pyogenespeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaStreptococcus Viridanspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
EukaryotaCandida Albicanspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaStreptococcus UberisGCMS DSQno
ProkaryotaStreptococcus DysgalactiaeGCMS DSQno
ProkaryotaStreptococcus PneumoniaeBlood agar/chocolate blood agaHS-SPME/GC-MS no
ProkaryotaHaemophilus InfluenzaeBlood agar/chocolate blood agaHS-SPME/GC-MS no
EukaryotaSaccharomyces Cerevisiaesynthetic minimal mediumGC-MS, EIyes
EukaryotaPenicillium Camembertino
EukaryotaPenicillium Caseifulvumno
ProkaryotaArthrobacter AgilisLB medium/NA mediumSPME-GC/MSno
ProkaryotaPseudomonas BrassicacearumKing's B AgarSPME-GC/MSno
ProkaryotaPseudomonas SimiaeNutrient broth; King's B agarGC/MSno
ProkaryotaLactobacillus Rhamnosuscurd-based broth mediumGC/MSyes
ProkaryotaLentilactobacillus Buchnerimaize silageHS-SPME coupled with GC-TOF MSno
ProkaryotaLacticaseibacillus Paracaseimaize silageHS-SPME coupled with GC-TOF MSno
EukaryotaZygosaccharomyces RouxiiYPD mediumGC-MSno
ProkaryotaSerratia Sp.LB broth supplemented with cryoprotectant solution (25 g L−1 gelatin, 50 g L−1 lactose, 10 g L−1 peptone, and 250 g L−1 glycerol)SPME with gas chromatograph (Agilent 7890A, Agilent Technologies) connected to a mass spectrometer (Pegasus® HT TOFMS, LECO Corporation)no
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 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
ProkaryotaStaphylococcus EquorumSchaeffer’s growth (SG) mediumHS-SPME-GC/MSno
ProkaryotaStaphylococcus Equorumtryptic soy agar (TSA, Panreac Applichem) mediumHS-SPME-GC/MSno
ProkaryotaBacillus AtrophaeusMOLPHS-SPME-GC/MSno
ProkaryotaBacillus AtrophaeusSchaeffer’s growth (SG) mediumHS-SPME-GC/MSno
ProkaryotaBacillus Atrophaeustryptic soy agar (TSA, Panreac Applichem) mediumHS-SPME-GC/MSno
ProkaryotaPeribacillus Sp.MOLPHS-SPME-GC/MSno
ProkaryotaPeribacillus Sp.Schaeffer’s growth (SG) mediumHS-SPME-GC/MSno
ProkaryotaPeribacillus Sp.tryptic soy agar (TSA, Panreac Applichem) mediumHS-SPME-GC/MSno
ProkaryotaBacillus VelezensisMOLPHS-SPME-GC/MSno
ProkaryotaBacillus VelezensisSchaeffer’s growth (SG) mediumHS-SPME-GC/MSno
ProkaryotaBacillus Velezensistryptic soy agar (TSA, Panreac Applichem) mediumHS-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
ProkaryotaAcetobacter Indonesiensissugared green and black teaHS-SPME-GC/MSno
Lentinula EdodesJiuqu (traditional wheat Qu)GC-IMSno
Lactiplantibacillus Plantarumfermentation of ginkgo kernel juiceGC-IMSno
Lactobacillus PlantarumHabanero pepperGC–IMSno
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 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
Lactobacillus Plantarumtuna cooking liquidHS-SPME-GC/MSno
Aspergillus Flavusinoculated potato samplesGC-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


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


Propanedioic Acid

Compound Details

Synonymous names
malonic acid
propanedioic acid
141-82-2
Dicarboxymethane
Carboxyacetic acid
Methanedicarboxylic acid
malonate
Kyselina malonova
Malonicacid
USAF EK-695
1,3-Propanedioic acid
Dicarboxylic acid
Kyselina malonova [Czech]
NSC 8124
UNII-9KX7ZMG0MK
9KX7ZMG0MK
AI3-15375
H2malo
EINECS 205-503-0
MFCD00002707
BRN 1751370
Methanedicarbonic acid
CHEBI:30794
Thallium malonate
HOOC-CH2-COOH
NSC-8124
Propane-1,3-dioic acid
alpha,omega-Dicarboxylic acid
DTXSID7021659
HSDB 8437
NSC8124
4-02-00-01874 (Beilstein Handbook Reference)
1,3-Propanoic acid
PROPANEDIOLIC ACID
METAHNEDICARBOXYLIC ACID
2fah
MLI
Malonic acid, 99%
Malonic acid (8CI)
1o4m
Malonate dicarboxylic acid
Malonic acid, 99.5%
Propanedioic acid (9CI)
SCHEMBL336
WLN: QV1VQ
MALONIC ACID [MI]
CH2(COOH)2
CHEMBL7942
MALONIC ACID [INCI]
DTXCID401659
SCHEMBL1471092
BDBM14673
Propanedioic acid dithallium salt
Malonic acid, analytical standard
AMY11201
BCP05571
STR00614
Tox21_200534
AC8295
LMFA01170041
s3029
STL194278
Malonic acid, ReagentPlus(R), 99%
AKOS000119034
CS-W019962
DB02175
MCULE-5893043131
PROPANEDIOIC ACID MALONIC ACID
NCGC00248681-01
NCGC00258088-01
BP-11453
CAS-141-82-2
SY001875
DB-081008
DB-088240
Malonic acid, SAJ first grade, >=99.0%
M0028
NS00013842
EN300-18457
Malonic acid, Vetec(TM) reagent grade, 98%
C00383
C02028
C04025
Q421972
J-521669
Z57965450
F1908-0177
Malonic acid, certified reference material, TraceCERT(R)
592A9849-68C3-4635-AA3D-CBC44965EA3A
Malonic acid, sublimed grade, >=99.95% trace metals basis
DICARBOXYLIC ACID C3; PROPANEDIOLIC ACID; METHANEDICARBOXYLIC ACID
InChI=1/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7
Malonic acid, anhydrous, free-flowing, Redi-Dri(TM), ReagentPlus(R), 99%
87205-08-1
LML
Microorganism:

Yes

IUPAC namepropanedioic acid
SMILESC(C(=O)O)C(=O)O
InchiInChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)
FormulaC3H4O4
PubChem ID867
Molweight104.06
LogP-0.8
Atoms7
Bonds2
H-bond Acceptor4
H-bond Donor2
Chemical Classificationacids carboxylic acids organic acids
CHEBI-ID30794
Supernatural-IDSN0264086

mVOC Specific Details

Boiling Point
DegreeReference
140 °C peer reviewed
Volatilization
Respective pKa1 and pKa2 values of 2.8 and 5.7(1) indicate malonic 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(SRC). Ionization indicates that volatilization from moist soil surfaces is not expected to occur(SRC). Malonic acid is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 2.7X10-6 mm Hg(2).
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of malonic acid can be estimated to be 4(SRC). According to a classification scheme(2), this estimated Koc value suggests that malonic acid is expected to have very high mobility in soil. Respective pKa1 and pKa2 values of 2.8 and 5.7(3), indicate 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(4).
Massbank-Links

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


Pyridine-3-carboxylic Acid

Compound Details

Synonymous names
nicotinic acid
niacin
59-67-6
Pyridine-3-carboxylic acid
3-pyridinecarboxylic acid
vitamin B3
3-Carboxypyridine
wampocap
Niaspan
Acidum nicotinicum
nicolar
Apelagrin
Pellagrin
Akotin
Daskil
Efacin
Pelonin
Linic
nicamin
nicobid
nicocap
Enduracin
Nicodelmine
Niconacid
Nicotinipca
Pellagramin
Direktan
Nicacid
Nicangin
Peviton
Bionic
Diacin
Nicyl
Nyclin
Niac
Vitaplex N
Davitamon PP
Nico-Span
Tega-Span
Nicocidin
Nicocrisina
Niconazid
Nicoside
Nicotamin
Nicotene
Nicovasan
Nicovasen
Nipellen
SK-Niacin
Naotin
Niacor
Nicodon
Niconat
Nicosan 3
Nicosyl
Nicotil
Tinic
3-Carboxylpyridine
Nicotine acid
nicotinate
Slo-niacin
NICO
3-Picolinic acid
Nicotinsaure
Nico-400
Acide nicotinique
Pyridine-beta-carboxylic acid
Nicagin
anti-Pellagra vitamin
Caswell No. 598
PP Factor
Kyselina nikotinova
P.P. factor
Pellagra preventive factor
S115
Nicotinsaure [German]
Acido nicotinico
3-Pyridylcarboxylic acid
m-Pyridinecarboxylic acid
Kyselina nikotinova [Czech]
MFCD00006391
niacine
CCRIS 1902
Pyridine-carboxylique-3
EPA Pesticide Chemical Code 056701
Acide nicotinique [INN-French]
Acido nicotinico [INN-Spanish]
Acidum nicotinicum [INN-Latin]
HSDB 3134
Pyridine-carboxylique-3 [French]
AI3-18994
Pyridinecarboxylic acid, 3-
Niacin [USP]
SR 4390
BRN 0109591
Niacin extended release
Nicotinic acid [INN]
NAH
CHEMBL573
beta-pyridinecarboxylic acid
NSC-169454
MLS000069603
Pyridine-.beta.-carboxylic acid
DTXSID1020932
CHEBI:15940
Niacin (USP)
2679MF687A
P.P. factor-pellagra preventive factor
CAS-59-67-6
NCGC00016268-02
SMR000059024
[5, 6-3H]-niacin
DTXCID10932
Niacin [USAN]
Nicotinicacid
NIO
Niacin (nicotinic acid)
SR-01000722017
EINECS 200-441-0
NIASPAN TITRATION STARTER PACK
NSC 169454
pellagra
Nikotinsaeure
Ncotnc acd
UNII-2679MF687A
preventative factor
antipellagra vitamin
Niaspan (TN)
3-Pyridylcarboxylate
3PyrCOOH
[3H]nicotinic acid
Niacor (TN)
Nicotinic Acid,(S)
[3H]-Nicotinic acid
Spectrum_001063
Nicotinic acid, Ph Eur
NIACIN [VANDF]
NIACIN [HSDB]
NIACIN [INCI]
Nicotinic acid (Niacin)
5-pyridinecarboxylic acid
NIACIN [FCC]
NIACIN [USP-RS]
Opera_ID_1346
Prestwick0_000881
Prestwick1_000881
Prestwick2_000881
Prestwick3_000881
Pyridine-3-carbonic acid
Spectrum2_000006
Spectrum3_000515
Spectrum4_000965
Spectrum5_001287
VITAMIN B-3
3-Pyridyl carboxylic acid
Nicotinic acid-d3(major)
WLN: T6NJ CVQ
3-pyridine carboxylic acid
bmse000104
Nicotinic acid, >=98%
Nicotinic acid, USP grade
EC 200-441-0
SCHEMBL1433
NICOTINIC ACID [MI]
Oprea1_514398
VITAMIN B3 [VANDF]
BSPBio_000662
BSPBio_002069
KBioGR_001309
KBioSS_001543
NIACIN [ORANGE BOOK]
NICOTINIC ACID [JAN]
5-22-02-00057 (Beilstein Handbook Reference)
Nicotinic acid (Vitamin B3)
BIDD:GT0644
DivK1c_000695
Nicotinic acid (JP17/INN)
SIMCOR COMPONENT NIACIN
SPECTRUM1500430
.beta.-Pyridinecarboxylic acid
SPBio_000011
SPBio_002881
ADVICOR COMPONENT NIACIN
NIACIN [USP MONOGRAPH]
NICOTINIC ACID [VANDF]
BPBio1_000730
GTPL1588
GTPL1594
NICOTINIC ACID [MART.]
NICOTINIC ACID [WHO-DD]
NICOTINIC ACID [WHO-IP]
BDBM23515
HMS502C17
KBio1_000695
KBio2_001543
KBio2_004111
KBio2_006679
KBio3_001569
ABT-919
NIACIN COMPONENT OF SIMCOR
NICOTINIC ACID [EMA EPAR]
NINDS_000695
HMS1570B04
HMS1920P17
HMS2091H22
HMS2097B04
HMS2236A05
HMS3259K21
HMS3371E07
HMS3655K08
HMS3714B04
NIACIN COMPONENT OF ADVICOR
Pharmakon1600-01500430
Nicotinic acid, analytical standard
BCP16301
HY-B0143
STR00112
Tox21_110337
Tox21_201420
Tox21_302904
AC8691
BBL037343
CCG-38340
NICOTINIC ACID [EP IMPURITY]
Nicotinic acid, for synthesis, 99%
NSC169454
NSC757241
s1744
STK301803
NICOTINIC ACID [EP MONOGRAPH]
AKOS000118980
Nicotinic acid, >=99.5% (HPLC)
Tox21_110337_1
AM81316
CS-1946
DB00627
MCULE-3788394698
NC00524
Nicotinic Acid 1.0 mg/ml in Methanol
NSC-757241
PS-4255
SDCCGMLS-0066610.P001
IDI1_000695
NCGC00016268-01
NCGC00016268-03
NCGC00016268-04
NCGC00016268-05
NCGC00016268-08
NCGC00016268-09
NCGC00016268-13
NCGC00094734-01
NCGC00094734-02
NCGC00256537-01
NCGC00258971-01
AC-22484
ACIDUM NICOTINICUM [WHO-IP LATIN]
BP-21419
NCI60_001041
Nicotinic acid, NIST(R) SRM(R) 148
Nicotinic acid, plant cell culture tested
SY011111
SBI-0051456.P003
DB-007765
Nicotinic Acid [Matrix for MALDI-TOF/MS]
AB00052050
N0082
N1103
Nicotinic acid 10 microg/mL in Acetonitrile
Nicotinic acid, purum, >=99.0% (HPLC)
NS00003500
SW197229-3
EN300-16693
C00253
D00049
Nicotinic acid, SAJ special grade, >=99.5%
AB00052050-13
AB00052050_14
AB00052050_15
Nicotinic acid, meets USP testing specifications
AC-907/25014105
L001199
METHYL NICOTINATE IMPURITY A [EP IMPURITY]
Nicotinic acid, Vetec(TM) reagent grade, >=98%
Q134658
J-523605
SR-01000722017-2
SR-01000722017-3
SR-01000722017-4
Z56755709
3DDB011E-F3A6-45B6-A2D2-77B2A6E8936E
F2191-0082
Niacin, United States Pharmacopeia (USP) Reference Standard
Nicotinic acid, certified reference material, TraceCERT(R)
Nicotinic acid, European Pharmacopoeia (EP) Reference Standard
Nicotinic acid, matrix substance for MALDI-MS, >=99.5% (HPLC)
InChI=1/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9
Nicotinic acid, for inorganic trace analysis, >=99.999% (metals basis)
Niacin (Nicotinic Acid), Pharmaceutical Secondary Standard; Certified Reference Material
101113-41-1
Nicotinic acid, BioReagent, suitable for cell culture, suitable for insect cell culture, suitable for plant cell culture, >=98%
Microorganism:

Yes

IUPAC namepyridine-3-carboxylic acid
SMILESC1=CC(=CN=C1)C(=O)O
InchiInChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)
FormulaC6H5NO2
PubChem ID938
Molweight123.11
LogP0.4
Atoms9
Bonds1
H-bond Acceptor3
H-bond Donor1
Chemical Classificationpyridines aromatic compounds organic acids carboxylic acids acids heterocyclic compounds nitrogen compounds
CHEBI-ID15940
Supernatural-IDSN0296292

mVOC Specific Details

Boiling Point
DegreeReference
NA NA peer reviewed
Volatilization
A pKa of 4.75(1) indicates nicotinic 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(SRC). Nicotinic acid is not expected to volatilize from dry soil surfaces(SRC) based upon a an estimated vapor pressure of 9.4X10-5 mm Hg(SRC), determined from a fragment constant method(2).
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of nicotinic acid can be estimated to be 8(SRC). According to a classification scheme(2), this estimated Koc value suggests that nicotinic acid is expected to have very high mobility in soil. The pKa of nicotinic acid is 4.75(3), 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(4).
Massbank-Links
Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP005708
Massbank Spectrum MSBNK-Fiocruz-FIO00515
Massbank Spectrum MSBNK-Fiocruz-FIO00516
Massbank Spectrum MSBNK-Fiocruz-FIO00517
Massbank Spectrum MSBNK-Fiocruz-FIO00518
Massbank Spectrum MSBNK-Fiocruz-FIO00519
Massbank Spectrum MSBNK-Kazusa-KZ000065
Massbank Spectrum MSBNK-Kazusa-KZ000167
Massbank Spectrum MSBNK-Keio_Univ-KO001502
Massbank Spectrum MSBNK-Keio_Univ-KO001503
Massbank Spectrum MSBNK-Keio_Univ-KO001504
Massbank Spectrum MSBNK-Keio_Univ-KO001505
Massbank Spectrum MSBNK-Keio_Univ-KO001506
Massbank Spectrum MSBNK-Keio_Univ-KO003587
Massbank Spectrum MSBNK-Keio_Univ-KO003588
Massbank Spectrum MSBNK-Keio_Univ-KO003589
Massbank Spectrum MSBNK-Keio_Univ-KO003590
Massbank Spectrum MSBNK-Keio_Univ-KO003591
Massbank Spectrum MSBNK-LCSB-LU048801
Massbank Spectrum MSBNK-LCSB-LU048802
Massbank Spectrum MSBNK-LCSB-LU048803
Massbank Spectrum MSBNK-LCSB-LU048804
Massbank Spectrum MSBNK-LCSB-LU048805
Massbank Spectrum MSBNK-LCSB-LU048806
Massbank Spectrum MSBNK-Osaka_Univ-OUF00390
Massbank Spectrum MSBNK-RIKEN_ReSpect-PS007601
Massbank Spectrum MSBNK-RIKEN_ReSpect-PS007602
Massbank Spectrum MSBNK-RIKEN_ReSpect-PS007603
Massbank Spectrum MSBNK-RIKEN_ReSpect-PT100760
Massbank Spectrum MSBNK-RIKEN_ReSpect-PT200760
Massbank Spectrum MSBNK-RIKEN-PR010189
Massbank Spectrum MSBNK-RIKEN-PR100045
Massbank Spectrum MSBNK-RIKEN-PR100046
Massbank Spectrum MSBNK-RIKEN-PR100505

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaPseudomonas AeruginosaNANAKaeslin et al. 2021
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaPseudomonas AeruginosaBHISESI-MSno


Octadec-9-enoic Acid

Compound Details

Synonymous names
9-octadecenoic acid
Octadec-9-enoic acid
2027-47-6
odorless
Mangrove
n-Octadec-9-ensaure
NCIMech_000314
NCIOpen2_008144
Oleic Acid_GurudeebanSatyavani
DTXSID7048118
AKOS030228306
MCULE-9547538729
NCI60_042203
SY101012
DB-041119
DB-253685
NS00081299
Q27116668
Microorganism:

Yes

IUPAC nameoctadec-9-enoic acid
SMILESCCCCCCCCC=CCCCCCCCC(=O)O
InchiInChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)
FormulaC18H34O2
PubChem ID965
Molweight282.5
LogP6.5
Atoms20
Bonds15
H-bond Acceptor2
H-bond Donor1
Chemical Classificationacids organic acids carboxylic acids
CHEBI-ID27997
Supernatural-IDSN0477667

mVOC Specific Details

Boiling Point
DegreeReference
286 deg C at 100 mm HgO'Neil, M.J. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. Whitehouse Station, NJ: Merck and Co., Inc., 2006., p. 1176
Volatilization
A pKa of 5.02(1) indicates oleic 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(2). Oleic acid is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 5.46X10-7 mm Hg(3).
Literature: (1) Riddick JA et al; Organic Solvents 4th ed; NY: Wiley p. 379 (1986) (2) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000) (3) Daubert TE, Danner RP; Physical & Thermodynamic Properties of Pure Chemicals 4 NY: Hemisphere Pub Corp (1989)
Soil Adsorption
The Koc of undissociated oleic acid is estimated as 340,000(SRC), using a log Kow of 7.64(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that oleic acid is expected to be immobile in soil. The pKa of oleic acid is 5.02(4), indicating that this compound will exist almost entirely in anion form in the environment and anions generally do not adsorb more strongly to soils containing organic carbon and clay than their neutral counterparts(5).
Literature: (1) Sangster J; LOGKOW Databank. Sangster Res Lab Montreal Quebec, Canada (1994) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 17-28 (1983) (4) Riddick JA et al; Organic Solvents 4th ed; NY: Wiley p. 379 (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
5.46X10-7 mm Hg at 25 deg CDaubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaStreptomycetes Sp.n/aNAStritzke et al. 2004
EukaryotaLentinula EdodesnanaÇağlarırmak et al. 2007
ProkaryotaSerratia Sp.NANAEtminani et al. 2022
ProkaryotaEnterobacter Sp.NANAEtminani et al. 2022
ProkaryotaPantoea Sp.NANAEtminani et al. 2022
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaStreptomycetes Sp.n/an/ano
EukaryotaLentinula EdodesnaGC/MSno
ProkaryotaSerratia Sp.nutrient agar (NA)GC–MSno
ProkaryotaEnterobacter Sp.nutrient agar (NA)GC–MSno
ProkaryotaPantoea Sp.nutrient agar (NA)GC–MSno


Oxalic Acid

Mass-Spectra

Compound Details

Synonymous names
oxalic acid
ethanedioic acid
144-62-7
Aktisal
Aquisal
oxalate
Oxiric acid
Oxaalzuur
Oxalsaeure
Kyselina stavelova
Acide oxalique
Acido ossalico
Caswell No. 625
Oxalicacid
Acidum oxalicum
Ethanedionic acid
NCI-C55209
Ethane-1,2-dioic acid
Oxaalzuur [Dutch]
Oxalsaeure [German]
Acide oxalique [French]
CCRIS 1454
Acido ossalico [Italian]
EPA Pesticide Chemical Code 009601
HSDB 1100
Kyselina stavelova [Czech]
HOOCCOOH
Oxalic acid anhydrous
AI3-26463
NSC 62774
Ethandisaeure
C2H2O4
BRN 0385686
Acid, Oxalic
EINECS 205-634-3
H2ox
UNII-9E7R5L6H31
DTXSID0025816
CHEBI:16995
9E7R5L6H31
MFCD00002573
NSC-62774
DTXCID805816
EC 205-634-3
4-02-00-01819 (Beilstein Handbook Reference)
bis(5-azaspiro[2.5]octan-8-ol)
bis((2R)-azetidine-2-carbonitrile)
bis(1-(3-methyloxetan-3-yl)ethan-1-amine)
C00209
Oxalic acid alpha polymorph
Oxalic acid diammonium salt
Wood bleach
CAS-144-62-7
OXD
OXALIPLATIN IMPURITY A (EP IMPURITY)
OXALIPLATIN IMPURITY A [EP IMPURITY]
NSC115893
Oxalic acid (aqueous)
Ethanedionate
Oxagel
2dua
2hwg
Oxalic Acid Dianion
Anhydrous oxalic acid
Ethane-1,2-dioate
Oxalic acid, 98%
Oxalic acid (8CI)
oxalic acid 2 hydrate
Oxalic acid, anhydrous
Oxalic acid 2-Hydrate
1o4n
1t5a
Oxalate standard for IC
Oxalic acid 10 microg/mL in Acetonitrile
WLN: QVVQ
Ethanedioic acid (9CI)
OXALIC ACID [MI]
Oxalic acid dihydrate ACS
Ultraplast Activate S 52
bmse000106
OXALIC ACID [HSDB]
OXALIC ACID [INCI]
NCIOpen2_000770
NCIOpen2_001022
NCIOpen2_001042
NCIOpen2_001202
NCIOpen2_008831
OXALIC ACID [VANDF]
OXALIC ACID, 99%
TETRADECANOIC-D27ACID
Oxalic acid /Ethanedioic acid
OXALIC ACID [WHO-DD]
Oxalic acid, AR, >=99%
Oxalic acid, LR, >=98%
CHEMBL146755
Oxalic acid, analytical standard
BDBM14674
HY-Y0262
NSC62774
STR01359
Tox21_202122
Tox21_303346
BBL003000
NCI-55209
s9354
STK379550
AKOS005449445
CCG-266020
DB03902
MCULE-6647815245
SB40938
SB40959
SB40985
Oxalic acid, ReagentPlus(R), >=99%
NCGC00249170-01
NCGC00257376-01
NCGC00259671-01
BP-21133
Oxalic acid, SAJ first grade, >=97.0%
CS-0013716
NS00077150
Oxalic acid, Vetec(TM) reagent grade, 98%
EN300-16428
purified grade, 99.999% trace metals basis
G73503
Oxalic acid, purum, anhydrous, >=97.0% (RT)
Q184832
J-007978
F1B1B2D7-C290-4CE6-8550-F25B202AFADE
F2191-0257
Oxalic acid, puriss. p.a., anhydrous, >=99.0% (RT)
Oxalic acid, purified grade, 99.999% trace metals basis
InChI=1/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6
Oxalate standard for IC, 1.000 g/L in H2O, analytical standard
bis(tert-butyl 4-[3-(methanesulfonyloxy)propyl]piperazine-1-carboxylate)
48J
Microorganism:

Yes

IUPAC nameoxalic acid
SMILESC(=O)(C(=O)O)O
InchiInChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)
FormulaC2H2O4
PubChem ID971
Molweight90.03
LogP-0.3
Atoms6
Bonds1
H-bond Acceptor4
H-bond Donor2
Chemical Classificationacids organic acids carboxylic acids
CHEBI-ID16995
Supernatural-IDSN0235377

mVOC Specific Details

Boiling Point
DegreeReference
NA National Institute of Occupational Safety and Health. NIOSH Pocket Guide to Chemical Hazards (full website version). https://www.cdc.gov/niosh/npg.
Volatilization
Based on an experimental Henry's Law constant of 1.4X10-10 atm-cu m/mole at 25 deg C(1), oxalic acid is essentially nonvolatile from water(2).
Literature: (1) Gaffney JS et al; Environ Sci Technol 21: 519-24 (1987) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington DC: Amer Chem Soc pp. 4-9, 5-4, 5-10, 7-4, 7-5, 15-15 to 15-32 (1990)
Soil Adsorption
Based on an average experimental water solubility of 220,000 mg/L at 25 deg C(1) and a regression derived equation(2), the Koc for undissociated oxalic acid can be estimated to be approximately 5. This Koc value indicates that oxalic acid will have very high mobility in soil(3); therefore, adsorption to soil and sediment may not be an important fate process. Based on pKa1 and pKa2 values of 1.25 and 4.28(4) respectively, oxalic acid will exist primarily as the oxalate ion under environmental conditions (pH 5-9). No experimental data are available to determine whether the oxalate ion will adsorb to sediment or soil more strongly than its estimated Koc value indicates(SRC).
Literature: (1) Yalkowsky SH et al; Arizona Data Base of Water Solubility (1989) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington DC: Amer Chem Soc pp. 4-9, 5-4, 5-10, 7-4, 7-5, 15-15 to 15-32 (1990) (3) Swann RL et al; Res Rev 85: 17-28 (1983) (4) Buxton GV et al; J Phys Chem Ref Data 17: 517-882 (1988)
Vapor Pressure
PressureReference
0.54 mm @ 105 deg CClayton, G. D. and F. E. Clayton (eds.). Patty's Industrial Hygiene and Toxicology: Volume 2A, 2B, 2C: Toxicology. 3rd ed. New York: John Wiley Sons, 1981-1982., p. 4936
MS-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaPseudomonas Simiaenarhizosphere of a soybean field in the province of Rajasthan, IndiaVaishnav et al. 2016
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaPseudomonas SimiaeNutrient broth; King's B agarGC/MSno


Hexadecanoic Acid

Mass-Spectra

Compound Details

Synonymous names
palmitic acid
Hexadecanoic acid
57-10-3
Cetylic acid
palmitate
n-Hexadecanoic acid
Hexadecylic acid
1-Pentadecanecarboxylic acid
Hydrofol
n-Hexadecoic acid
Palmitinic acid
hexaectylic acid
Pentadecanecarboxylic acid
hexadecoic acid
1-Hexyldecanoic Acid
Industrene 4516
Emersol 140
Emersol 143
Hystrene 8016
Hystrene 9016
Palmitinsaeure
Palmitic acid, pure
Palmitic acid 95%
Kortacid 1698
FEMA No. 2832
Loxiol EP 278
Palmitic acid (natural)
Hydrofol Acid 1690
Cetyl acid
Prifac 2960
C16:0
HSDB 5001
Pristerene 4934
Pristerene-4934
Edenor C16
NSC 5030
AI3-01594
Lunac P 95KC
Lunac P 95
Lunac P 98
CCRIS 5443
Prifac-2960
CHEBI:15756
NSC5030
NSC-5030
EINECS 200-312-9
UNII-2V16EO95H1
FA 16:0
BRN 0607489
Palmitic acid (NF)
DTXSID2021602
Glycon P-45
IMEX C 1498
2V16EO95H1
Hexadecanoic acid (9CI)
MFCD00002747
67701-02-4
Palmitic acid (7CI,8CI)
CHEMBL82293
DTXCID101602
CH3-[CH2]14-COOH
EC 200-312-9
4-02-00-01157 (Beilstein Handbook Reference)
n-hexadecoate
LMFA01010001
PA 900
EDENOR C 16-98-100
FA 1695
SURFAXIN COMPONENT PALMITIC ACID
1-hexyldecanoate
NCGC00164358-01
LUCINACTANT COMPONENT PALMITIC ACID
1219802-61-5
pentadecanecarboxylate
Hexadecanoic acid 10 microg/mL in Acetonitrile
HEXADECANOIC-11,11,12,12-D4 ACID
PALMITIC ACID (II)
PALMITIC ACID [II]
PALMITIC ACID (MART.)
PALMITIC ACID [MART.]
CH3-(CH2)14-COOH
Palmitic acid; Hexadecanoic acid
PLM
palmic acid
Hexadecanoate (n-C16:0)
PALMITIC ACID (EP MONOGRAPH)
PALMITIC ACID [EP MONOGRAPH]
Acid, Palmitic
CAS-57-10-3
Acid, Hexadecanoic
SR-01000944716
Palmitic acid [USAN:NF]
palmitoate
Hexadecoate
Palmitinate
Palmitinsaure
palmitic-acid
palmitoic acid
Hexadecanoicacid
Aethalic acid
Hexadecanoic acid Palmitic acid
2hmb
2hnx
Palmitic acid_jeyam
n-Hexadecyclic Acid
fatty acid 16:0
Palmitic Acid, FCC
Kortacid 1695
Palmitic acid_RaGuSa
Univol U332
Prifrac 2960
Hexadecanoic acid anion
Hexadecanoic--d5 Acid
3v2q
Palmitic acid, >=99%
bmse000590
Epitope ID:141181
CETYL ACID [VANDF]
PALMITIC ACID [MI]
SCHEMBL6177
PALMITIC ACID [DSC]
PALMITIC ACID [FCC]
PALMITIC ACID [FHFI]
PALMITIC ACID [HSDB]
PALMITIC ACID [INCI]
PALMITIC ACID [USAN]
FAT
WLN: QV15
1-MONOPALMITIN_met001
P5585_SIGMA
PALMITIC ACID [VANDF]
GTPL1055
QSPL 166
PALMITIC ACID [USP-RS]
PALMITIC ACID [WHO-DD]
(1(1)(3)C)hexadecanoic acid
1b56
HMS3649N08
Palmitic acid, analytical standard
Palmitic acid, BioXtra, >=99%
Palmitic acid, Grade II, ~95%
HY-N0830
Palmitic acid, natural, 98%, FG
Tox21_112105
Tox21_201671
Tox21_302966
AC9381
BBL011563
BDBM50152850
s3794
STL146733
Palmitic acid, >=95%, FCC, FG
AKOS005720983
Tox21_112105_1
CCG-267027
CR-0047
DB03796
MCULE-1361949901
Palmitic acid, for synthesis, 98.0%
NCGC00164358-02
NCGC00164358-03
NCGC00256424-01
NCGC00259220-01
BP-27917
Palmitic acid, purum, >=98.0% (GC)
SY006518
CS-0009861
NS00008548
P0002
P1145
Palmitic acid, SAJ first grade, >=95.0%
EN300-19603
C00249
D05341
Palmitic acid, Vetec(TM) reagent grade, 98%
PALMITIC ACID (CONSTITUENT OF SPIRULINA)
Palmitic acid, >=98% palmitic acid basis (GC)
A831313
Q209727
PALMITIC ACID (CONSTITUENT OF FLAX SEED OIL)
PALMITIC ACID (CONSTITUENT OF SAW PALMETTO)
SR-01000944716-1
SR-01000944716-2
BA71C79B-C9B1-451A-A5BE-B480B5CC7D0C
PALMITIC ACID (CONSTITUENT OF BORAGE SEED OIL)
PALMITIC ACID (CONSTITUENT OF SPIRULINA) [DSC]
F0001-1488
Z104474418
PALMITIC ACID (CONSTITUENT OF EVENING PRIMROSE OIL)
PALMITIC ACID (CONSTITUENT OF SAW PALMETTO) [DSC]
Palmitic acid, certified reference material, TraceCERT(R)
Palmitic acid, European Pharmacopoeia (EP) Reference Standard
Palmitic acid, United States Pharmacopeia (USP) Reference Standard
Palmitic acid, Pharmaceutical Secondary Standard; Certified Reference Material
Sodium Palmitate, Palmitic acid sodium salt, Sodium hexadecanoate, Sodium pentadecanecarboxylate, HSDB 759
Microorganism:

Yes

IUPAC namehexadecanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)O
InchiInChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)
FormulaC16H32O2
PubChem ID985
Molweight256.42
LogP6.4
Atoms18
Bonds14
H-bond Acceptor2
H-bond Donor1
Chemical Classificationacids organic acids carboxylic acids
CHEBI-ID15756
Supernatural-IDSN0151530

mVOC Specific Details

Boiling Point
DegreeReference
351.5 °C peer reviewed
Volatilization
An estimated pKa of 4.7(1) for palmitic acid indicates palmitic 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(2). Palmitic acid is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 3.8X10-7 mm Hg(3).
Literature: (1) SPARC; pKa/property server. Ver 3. Jan, 2006. Available at http://ibmlc2.chem.uga.edu/sparc/ as of Mar 7, 2008. (2) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000) (3) Daubert TE, Danner RP; Physical & Thermodynamic Properties of Pure Chemicals 4 NY: Hemisphere Pub Corp (1989)
Soil Adsorption
The Koc of undissociated palmitic acid is estimated as 189,000(SRC), using a log Kow of 7.17(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that undissociated palmitic acid is expected to be immobile in soil. The estimated pKa of palmitic acid is 4.7(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) Sangster J; LOGKOW Databank. Sangster Res Lab Montreal Quebec, Canada (1994) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 17-28 (1983) (4) SPARC; pKa/property server. Ver 3. Jan, 2006. Available at http://ibmlc2.chem.uga.edu/sparc/ as of Mar 7, 2008. (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
3.8X10-7 mm Hg at 25 deg CDaubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
MS-Links
1D-NMR-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaPseudomonas FluorescensPlant growth promotionrhizosphereJishma et al. 2017
ProkaryotaPseudomonas MonteiliiPlant growth promotionrhizosphereJishma et al. 2017
ProkaryotaPseudomonas PutidaPlant growth promotionrhizosphereJishma et al. 2017
ProkaryotaPseudomonas TaiwanensisPlant growth promotionrhizosphereJishma et al. 2017
ProkaryotaProteus Vulgarisrhizosphere of lahophyte plant, Glasswort (Salicornia herbacea L.)Yu et al. 2013
ProkaryotaPaenibacillus Polymyxaantifungal effects against Rhizopus stoloniferisolated from an ancient tree Cryptomeria fortune and deposited in China General Microbiological Culture Collection Center (CGMCC No. 15733)Wu et al. 2020
ProkaryotaPrevotella Buccaen/aNABrondz and Olsen 1991
ProkaryotaPrevotella Orisn/aNABrondz and Olsen 1991
ProkaryotaPrevotella Oralisn/aNABrondz and Olsen 1991
ProkaryotaPrevotella Disiensn/aNABrondz and Olsen 1991
ProkaryotaPrevotella Veroralisn/aNABrondz and Olsen 1991
ProkaryotaPrevotella Heparinolyticusn/aNABrondz and Olsen 1991
ProkaryotaBacteroides Fragilisn/aNABrondz and Olsen 1991
ProkaryotaPorphyromonas Endodontalisn/aNABrondz and Olsen 1991
ProkaryotaBacteroides Gracilisn/aNABrondz and Olsen 1991
ProkaryotaCampylobacter Fetusn/aNABrondz and Olsen 1991
ProkaryotaBacteroides Ureolyticusn/aNABrondz and Olsen 1991
ProkaryotaWolinella Succinogenesn/aNABrondz and Olsen 1991
ProkaryotaWolinella Curvan/aNABrondz and Olsen 1991
ProkaryotaWolinella Rectan/aNABrondz and Olsen 1991
ProkaryotaStreptomycetes Sp.n/aNAStritzke et al. 2004
ProkaryotaPseudomonas Simiaenarhizosphere of a soybean field in the province of Rajasthan, IndiaVaishnav et al. 2016
EukaryotaLentinula EdodesnanaÇağlarırmak et al. 2007
EukaryotaPleurotus Sajor-cajunanaÇağlarırmak et al. 2007
EukaryotaXylaria Sp.naHaematoxylon brasiletto, Morelos, MexicoSánchez-Ortiz et al. 2016
ProkaryotaBacillus Subtilisantibacterialsoil Malaysia and Tibet, China General Microbial culture center CGMCCXie et al. 2018
EukaryotaPleurotus EryngiinanaUsami et al. 2014
EukaryotaPleurotus CystidiosusnanaUsami et al. 2014
ProkaryotaSerratia Sp.NANAEtminani et al. 2022
ProkaryotaEnterobacter Sp.NANAEtminani et al. 2022
ProkaryotaPantoea Sp.NANAEtminani et al. 2022
EukaryotaZygosaccharomyces RouxiiNANAPei et al. 2022
EukaryotaSaccharomyces CerevisiaeNANAHarris et al. 2021
ProkaryotaEnterobacter Sp.NANAAlmeida et al. 2022
ProkaryotaBacillus SubtilisNANALee et al. 2023
Bacillus ToyonensisKoilybayeva et al. 2023
Bacillus AcidiproducensKoilybayeva et al. 2023
Bacillus CereusKoilybayeva et al. 2023
Bacillus SafensisKoilybayeva et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaPseudomonas FluorescensMR-VP brothGS-MSno
ProkaryotaPseudomonas MonteiliiMR-VP brothGS-MSno
ProkaryotaPseudomonas PutidaMR-VP brothGS-MSno
ProkaryotaPseudomonas TaiwanensisMR-VP brothGS-MSno
ProkaryotaProteus VulgarisLB agarSPME, GC-MSno
ProkaryotaPaenibacillus PolymyxaLB agar and M49 (minimal) mediaSPME/GC-MSyes
ProkaryotaPrevotella Buccaen/an/ano
ProkaryotaPrevotella Orisn/an/ano
ProkaryotaPrevotella Oralisn/an/ano
ProkaryotaPrevotella Disiensn/an/ano
ProkaryotaPrevotella Veroralisn/an/ano
ProkaryotaPrevotella Heparinolyticusn/an/ano
ProkaryotaBacteroides Fragilisn/an/ano
ProkaryotaPorphyromonas Endodontalisn/an/ano
ProkaryotaBacteroides Gracilisn/an/ano
ProkaryotaCampylobacter Fetusn/an/ano
ProkaryotaBacteroides Ureolyticusn/an/ano
ProkaryotaWolinella Succinogenesn/an/ano
ProkaryotaWolinella Curvan/an/ano
ProkaryotaWolinella Rectan/an/ano
ProkaryotaStreptomycetes Sp.n/an/ano
ProkaryotaPseudomonas SimiaeNutrient broth; King's B agarGC/MSno
EukaryotaLentinula EdodesnaGC/MSno
EukaryotaPleurotus Sajor-cajunaGC/MSno
EukaryotaXylaria Sp.PDA mediumSPME-GC/MSyes
ProkaryotaBacillus SubtilisLBSPME-GC-MSyes
EukaryotaPleurotus EryngiinaGC/MS, GC-O, AEDAno
EukaryotaPleurotus CystidiosusnaGC/MS, GC-O, AEDAno
ProkaryotaSerratia Sp.nutrient agar (NA)GC–MSno
ProkaryotaEnterobacter Sp.nutrient agar (NA)GC–MSno
ProkaryotaPantoea Sp.nutrient agar (NA)GC–MSno
EukaryotaZygosaccharomyces RouxiiYPD mediumGC-MSno
EukaryotaSaccharomyces Cerevisiaemalt extract brothHS-SPME with GC-MSno
ProkaryotaEnterobacter Sp.LB broth supplemented with cryoprotectant solution (25 g L−1 gelatin, 50 g L−1 lactose, 10 g L−1 peptone, and 250 g L−1 glycerol)SPME with gas chromatograph (Agilent 7890A, Agilent Technologies) connected to a mass spectrometer (Pegasus® HT TOFMS, LECO Corporation)no
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