Results for:
chemical Classification: Benzenoids

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


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-(hydroxymethyl)phenol

Mass-Spectra

Compound Details

Synonymous names
4-hydroxybenzyl alcohol
623-05-2
4-(Hydroxymethyl)phenol
p-Hydroxybenzyl alcohol
p-Methylolphenol
4-Methylolphenol
4-Hydroxybenzenemethanol
Benzenemethanol, 4-hydroxy-
4-Hydroxybenzylalcohol
p-(Hydroxymethyl)phenol
Benzyl alcohol, p-hydroxy-
Gastrodigenin
alpha-Hydroxy-p-cresol
MFCD00004658
Parahydroxybenzyl Alcohol
.alpha.-Hydroxy-p-cresol
1A3AH1FP1B
CHEMBL202132
CHEBI:67410
NSC-227926
4-Hydroxymethyl-phenol
CCRIS 5114
p-hydroxy benzyl alcohol
EINECS 210-768-0
(4-Hydroxyphenyl)methanol
UNII-1A3AH1FP1B
NSC 227926
a-hydroxy-p-cresol
4-hydroxymethylphenol
p-Hydroxybenzyl alcoho
4-hydroxymethyl phenol
4-hydroxybenzyl-alcohol
4-Hydroxy-benzylalcohol
4-Hydroxyphenyl methanol
p-hydroxy-Benzyl alcohol
4-Hydroxyphenyl Carbinol
4-hydroxy benzyl alcohol
4-hydroxy-benzyl alcohol
4HBA
B4-hydroxy-enzenemethanol
para-hydroxybenzyl alcohol
4-hydroxyl-benzyl alcohol
bmse000623
bmse010028
EC 210-768-0
SCHEMBL62690
4-Hydroxybenzyl alcohol, 99%
DTXSID8073920
FEMA NO. 3987
HMS3885O08
BCP27109
Benzyl alcohol, p-hydroxy- (8CI)
HY-Y0892
STR00674
HYDROXYBENZYL ALCOHOL [INCI]
BDBM50177408
Benzenemethanol, 4-hydroxy- (9CI)
NSC227926
s3857
STL284640
AKOS000121529
4-HYDROXYBENZYL ALCOHOL [FHFI]
4-Hydroxybenzyl alcohol, >=98%, FG
CCG-266090
CS-W019891
MCULE-8377025602
PS-3494
AC-24727
SY003753
4-(hydroxymethyl)phenol (ACD/Name 4.0)
DB-003490
4-Hydroxybenzyl alcohol, analytical standard
AM20050567
H0224
NS00005609
EN300-21091
A15709
C17467
C93495
Q-200481
Q5526828
F0001-1668
Z104490108
4-(Hydroxymethyl)phenol;p-Hydroxybenzyl alcohol;p-Methylolphenol
InChI=1/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H
Microorganism:

No

IUPAC name4-(hydroxymethyl)phenol
SMILESC1=CC(=CC=C1CO)O
InchiInChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2
FormulaC7H8O2
PubChem ID125
Molweight124.14
LogP0.2
Atoms9
Bonds1
H-bond Acceptor2
H-bond Donor2
Chemical Classificationaromatic alcohols alcohols phenols aromatic compounds benzenoids
CHEBI-ID67410
Supernatural-IDSN0036507

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaBjerkandera Adustan/aNALapadatescu et al. 2000
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaBjerkandera AdustaMinimal media plus glucose and L-phenylalanineExtraction with dichloromethane or with ethyl acetate, concentration under N2 stream /GC-MS.no


4-hydroxybenzaldehyde

Mass-Spectra

Compound Details

Synonymous names
4-hydroxybenzaldehyde
p-Hydroxybenzaldehyde
123-08-0
4-Formylphenol
p-Formylphenol
Benzaldehyde, 4-hydroxy-
p-Oxybenzaldehyde
Parahydroxybenzaldehyde
4-Hydroxy benzaldehyde
Benzaldehyde, p-hydroxy-
4-HYDROXY-BENZALDEHYDE
USAF M-6
MFCD00006939
NSC 2127
p-Hydroxy-benzaldehyde
Para-Hydroxybenzaldehyde
4-Hydroxybenzenecarbonal
4-Hydroxybenzaldehyde-d5
CHEMBL14193
65581-83-1
CHEBI:17597
NSC-2127
O1738X3Y38
4-formyl phenol
EINECS 204-599-1
BRN 0471352
AI3-15366
CCRIS 8911
PARA-HYDROXY BENZALDEHYDE
4-formyl-phenol
UNII-O1738X3Y38
4hydroxybenzaldehyde
p-hydroxibezaldehyde
p-hydroxybenzaldehye
4-Hydroxybenzaldehyde; Bisoprolol Fumarate Imp. S (EP); Bisoprolol Imp. S (EP); Bisoprolol Fumarate Impurity S; Bisoprolol Impurity S
4-hydoxybenzaldehyde
4-hydroxybenzaldehyd
4-hydroxybezaldehyde
4-Hydroxybenzaldehye
4-hydroxibenzaldehyde
4-hydroxylbenzaldehyde
p-hydroxy benzaldehyde
4--hydroxybenzaldehyde
p-hydroxyl benzaldehyde
4-hydroxyl benzaldehyde
4-hydroxy- benzaldehyde
PYRILAMINE_met038
WLN: VHR DQ
bmse000259
bmse000582
bmse010005
SCHEMBL37193
4-Hydroxybenzaldehyde, 98%
4-08-00-00251 (Beilstein Handbook Reference)
BIDD:ER0339
p-Hydroxybenzaldehyde, Pract.
4-Hydroxybenzaldehyde, >=97%
DTXSID8059552
FEMA NO. 3984
HYDROXYBENZALDEHYDE [INCI]
NSC2127
1k03
P-HYDROXYBENZALDEHYDE [MI]
BCP26952
CS-D1179
HY-Y0313
STR00705
4-HYDROXYBENZALDEHYDE [FHFI]
4-Hydroxybenzaldehyde, >=97%, FG
BDBM50177411
BR1235
s6008
STK188428
AKOS000119184
AC-2984
AM10667
DB03560
MCULE-3788300475
PS-3635
NCGC00188243-01
NCGC00188243-02
4-Hydroxybenzaldehyde, analytical standard
BP-30158
SY003489
4-Hydroxybenzaldehyde, >=95.0% (HPLC)
DB-003763
H0198
NS00014566
EN300-18030
A15180
C00633
H-3800
AB-131/40191192
BISOPROLOL FUMARATE IMPURITY S [EP IMPURITY]
Q1953888
4-Hydroxybenzaldehyde, Vetec(TM) reagent grade, 95%
Z57127520
F2190-0635
InChI=1/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9
p-Hydroxybenzaldehyde;4-Formylphenol;p-Formylphenol;Bisoprolol Fumarate EP Impurity S
Microorganism:

Yes

IUPAC name4-hydroxybenzaldehyde
SMILESC1=CC(=CC=C1C=O)O
InchiInChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H
FormulaC7H6O2
PubChem ID126
Molweight122.12
LogP1.4
Atoms9
Bonds1
H-bond Acceptor2
H-bond Donor1
Chemical Classificationbenzenoids benzaldehydes alcohols phenols aldehydes aromatic aldehydes aromatic compounds
CHEBI-ID17597
Supernatural-IDSN0324542

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaBacillus SubtilissoilChen et al. 2008
EukaryotaBjerkandera Adustan/aNALapadatescu et al. 2000
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaBacillus SubtilisLuria-Bertani (LB)activated charcoral trapno
EukaryotaBjerkandera Adustan/aThe culture media were extracted with dichloromethane or with ethyl acetate. The solutions were dried over anhydrous sodium sulfate, and concentrated under N2 stream. The concentrates were analyzed by gas chromatography (GC)-mass spectrometry (MS)no


2-(4-hydroxyphenyl)acetic Acid

Compound Details

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

Yes

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

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


4-hydroxybenzoic Acid

Mass-Spectra

Compound Details

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

Yes

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

mVOC Specific Details

Boiling Point
DegreeReference
334 median
Volatilization
The Henry's Law constant for 4-hydroxybenzoic acid is estimated as 7.2X10-12 atm-cu m/mole(SRC) derived from its extrapolated vapor pressure, 1.9X10-7 mm Hg(1), and water solubility, 5000 mg/L(2). This Henry's Law constant indicates that 4-hydroxybenzoic acid is expected to be essentially nonvolatile from water surfaces(3). 4-Hydroxybenzoic acid's estimated Henry's Law constant indicates that volatilization from moist soil surfaces is not expected to occur(SRC). In addition, 4-hydroxybenzoic acid's pKa value of 4.54(4) indicates that it will exist almost entirely as an anion at pH values of 5 to 9 and therefore volatilization from water and moist soil surfaces is not expected to be an important fate process(SRC). 4-Hydroxybenzoic acid is not expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(1).
Literature: (1) Jones AH; J Chem Eng Data 5:196-200 (1960) (2) Yalkowsky SH, He Y, eds; Handbook of aqueous solubility data. Boca Raton, FL: CRC Press p. 377 (2003) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (4) Bykova LN et al; Zh Obshch Khim 40: 2295-300 (1970)
Soil Adsorption
Koc values of 142, 20, and 14 were measured according to a modified version of OECD guideline 106 for 4-hydroxybenzoic acid in a podzol (pH=2.8, C organic=4.85%, sand:silt:clay=89.2:8.2:2.6%), alfisol (pH=6.7, C organic=1.25%, sand:silt:clay=69.7:14.4:15.9%), and a sediment (pH=7.1, C organic=1.58%, sand:silt:clay=5.5:58.8:35.7%), respectively(1). According to a classification scheme(2), these Koc values suggest that 4-hydroxybenzoic acid is expected to have high to very high mobility in soil. The pKa of 4-hydroxybenzoic acid is 4.54(3), indicating that this compound will primarily exist in anion form in the environment and anions generally do not adsorb more strongly to organic carbon and clay than their neutral counterparts(4).
Literature: (1) Vonoepen B et al; Chemosphere 22: 285-304 (1991) (2) Swann RL et al; Res Rev 85: 17-28 (1983) (3) Bykova LN et al; Zh Obshch Khim 40: 2295-300 (1970) (4) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000)
Vapor Pressure
PressureReference
1.9X10-7 mm Hg at 25 deg C /Extrapolated/Jones AH; J Chem Eng Data 5: 196-200 (1960)
MS-Links
MS-MS Spectrum 4118 - LC-ESI-QQ (API3000, Applied Biosystems) 50V Negative
MS-MS Spectrum 4115 - LC-ESI-QQ (API3000, Applied Biosystems) 20V Negative
MS-MS Spectrum 4111 - EI-B (HITACHI M-68) Positive
MS-MS Spectrum 181719
MS-MS Spectrum 4114 - LC-ESI-QQ (API3000, Applied Biosystems) 10V Negative
MS-MS Spectrum 201353
MS-MS Spectrum 4117 - LC-ESI-QQ (API3000, Applied Biosystems) 40V Negative
MS-MS Spectrum 201351
MS-MS Spectrum 181720
MS-MS Spectrum 718 - Quattro_QQQ 40V Negative delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 4122 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Positive
MS-MS Spectrum 201352
MS-MS Spectrum 4112 - EI-B (HITACHI M-60) Positive
MS-MS Spectrum 717 - Quattro_QQQ 25V Negative delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 4116 - LC-ESI-QQ (API3000, Applied Biosystems) 30V Negative
MS-MS Spectrum 179393
MS-MS Spectrum 716 - Quattro_QQQ 10V Negative delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 4124 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Negative
MS-MS Spectrum 4113 - EI-B (HITACHI M-80) Positive
MS-MS Spectrum 179392
MS-MS Spectrum 181721
MS-MS Spectrum 4123 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Positive
MS-MS Spectrum 179391
1D-NMR-Links
Massbank-Links
Massbank Spectrum MSBNK-BAFG-CSL2311091423
Massbank Spectrum MSBNK-BAFG-CSL2311091424
Massbank Spectrum MSBNK-BAFG-CSL2311091425
Massbank Spectrum MSBNK-BAFG-CSL2311091426
Massbank Spectrum MSBNK-BAFG-CSL2311091427
Massbank Spectrum MSBNK-BAFG-CSL2311091428
Massbank Spectrum MSBNK-BAFG-CSL2311091429
Massbank Spectrum MSBNK-BAFG-CSL2311091430
Massbank Spectrum MSBNK-BAFG-CSL2311091431
Massbank Spectrum MSBNK-BAFG-CSL2311091432
Massbank Spectrum MSBNK-BAFG-CSL2311091433
Massbank Spectrum MSBNK-BAFG-CSL2311091434
Massbank Spectrum MSBNK-BAFG-CSL2311091435
Massbank Spectrum MSBNK-BAFG-CSL2311091436
Massbank Spectrum MSBNK-BAFG-CSL2311091437
Massbank Spectrum MSBNK-BAFG-CSL2311094200
Massbank Spectrum MSBNK-BAFG-CSL2311094201
Massbank Spectrum MSBNK-BAFG-CSL2311094202
Massbank Spectrum MSBNK-BAFG-CSL2311094203
Massbank Spectrum MSBNK-BAFG-CSL2311094204
Massbank Spectrum MSBNK-BAFG-CSL2311094205
Massbank Spectrum MSBNK-BAFG-CSL2311094206
Massbank Spectrum MSBNK-BGC_Munich-RP011901
Massbank Spectrum MSBNK-BGC_Munich-RP011902
Massbank Spectrum MSBNK-BGC_Munich-RP011903
Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP003521
Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP008414
Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP009473
Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP010315
Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP010824
Massbank Spectrum MSBNK-GL_Sciences_Inc-GLS00140
Massbank Spectrum MSBNK-Kazusa-KZ000178
Massbank Spectrum MSBNK-Keio_Univ-KO000963
Massbank Spectrum MSBNK-Keio_Univ-KO000964
Massbank Spectrum MSBNK-Keio_Univ-KO000965
Massbank Spectrum MSBNK-Keio_Univ-KO000966
Massbank Spectrum MSBNK-Keio_Univ-KO000967
Massbank Spectrum MSBNK-MetaboLights-ML001751
Massbank Spectrum MSBNK-Osaka_Univ-OUF00425
Massbank Spectrum MSBNK-RIKEN_ReSpect-PS032107
Massbank Spectrum MSBNK-RIKEN_ReSpect-PS032108
Massbank Spectrum MSBNK-RIKEN_ReSpect-PS104007
Massbank Spectrum MSBNK-RIKEN_ReSpect-PS104008
Massbank Spectrum MSBNK-RIKEN_ReSpect-PT103210
Massbank Spectrum MSBNK-RIKEN_ReSpect-PT110400
Massbank Spectrum MSBNK-RIKEN_ReSpect-PT203210
Massbank Spectrum MSBNK-RIKEN-PR010226
Massbank Spectrum MSBNK-RIKEN-PR100187
Massbank Spectrum MSBNK-RIKEN-PR100417
Massbank Spectrum MSBNK-RIKEN-PR100596

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


Benzaldehyde

Mass-Spectra

Compound Details

Synonymous names
benzaldehyde
100-52-7
Benzoic aldehyde
Phenylmethanal
Benzenecarboxaldehyde
Benzenecarbonal
Benzenemethylal
Benzaldehyde FFC
Benzene carbaldehyde
Benzene carboxaldehyde
benzanoaldehyde
Benzylaldehyde
Benzoyl hydride
NCI-C56133
Benzoic acid aldehyde
FEMA No. 2127
Caswell No. 076
Phenylformaldehyde
Benzaldehyde (natural)
NSC 7917
Benzadehyde
Benzyaldehyde
CCRIS 2376
HSDB 388
NSC-7917
EINECS 202-860-4
UNII-TA269SD04T
Benzaldehyde-carbonyl-13C
Benzaldehyde [NF]
EPA Pesticide Chemical Code 008601
Benzaldehyde-formyl-d
TA269SD04T
Benzaldehyde-alpha-d1
DTXSID8039241
CHEBI:17169
AI3-09931
MFCD00003299
8013-76-1
Benzaldehyde, methyl-
CHEMBL15972
DTXCID90134
NSC7917
EC 202-860-4
Phenylmethanal benzenecarboxaldehyde
Benzaldehyde (NF)
NCGC00091819-01
NCGC00091819-02
BENZALDEHYDE (II)
BENZALDEHYDE [II]
BENZALDEHYDE (MART.)
BENZALDEHYDE [MART.]
benzaldehyd
Benzaldhyde
BENZALDEHYDE (USP IMPURITY)
BENZALDEHYDE [USP IMPURITY]
BDBM50139371
CAS-100-52-7
FENTANYL IMPURITY E (EP IMPURITY)
FENTANYL IMPURITY E [EP IMPURITY]
TRIBENOSIDE IMPURITY C (EP IMPURITY)
TRIBENOSIDE IMPURITY C [EP IMPURITY]
BENZYL ALCOHOL IMPURITY A (EP IMPURITY)
BENZYL ALCOHOL IMPURITY A [EP IMPURITY]
FENTANYL CITRATE IMPURITY E (EP IMPURITY)
FENTANYL CITRATE IMPURITY E [EP IMPURITY]
AMFETAMINE SULFATE IMPURITY D (EP IMPURITY)
AMFETAMINE SULFATE IMPURITY D [EP IMPURITY]
UN1990
BENZALKONIUM CHLORIDE IMPURITY B (EP IMPURITY)
BENZALKONIUM CHLORIDE IMPURITY B [EP IMPURITY]
GLYCOPYRRONIUM BROMIDE IMPURITY F (EP IMPURITY)
GLYCOPYRRONIUM BROMIDE IMPURITY F [EP IMPURITY]
HYDROUS BENZOYL PEROXIDE IMPURITY A (EP IMPURITY)
HYDROUS BENZOYL PEROXIDE IMPURITY A [EP IMPURITY]
benzaidehyde
benzaldehvde
benzaldehye
benzaldeyde
BENZOYLL PEROXIDE HYDROUS IMPURITY A (EP IMPURITY)
BENZOYLL PEROXIDE HYDROUS IMPURITY A [EP IMPURITY]
C7H6O
phenyl-methanone
Benzene methylal
Aromatic aldehyde
Benzoylwasserstoff
(phenyl)methanone
benzenecarbaldehyde
Benzaldehyde,(S)
PhCHO
Benzene carcaboxaldehyde
2vj1
WLN: VHR
BENZALDEHYDE [MI]
SCHEMBL573
BENZALDEHYDE [FCC]
BENZALDEHYDE [FHFI]
BENZALDEHYDE [HSDB]
BENZALDEHYDE [INCI]
BENZALDEHYDE [VANDF]
ghl.PD_Mitscher_leg0.170
BENZALDEHYDE [USP-RS]
Benzaldehyde, AR, >=99%
Benzaldehyde, LR, >=99%
BIDD:ER0249
BDBM60953
Benzaldehyde, analytical standard
Ald3-H_000012
Benzaldehyde, >=98%, FG, FCC
Ald3.1-H_000160
Ald3.1-H_000479
Ald3.1-H_000798
Tox21_113069
Tox21_113244
Tox21_200634
s5574
STL194067
Benzaldehyde, for synthesis, 95.0%
AKOS000119172
Benzaldehyde [UN1990] [Class 9]
CCG-266041
MCULE-7744113682
NA 1989
Benzaldehyde, purum, >=98.0% (GC)
Benzaldehyde, ReagentPlus(R), >=99%
NCGC00091819-03
NCGC00258188-01
PS-11959
Benzaldehyde, natural, >=98%, FCC, FG
DB-023673
B2379
Benzaldehyde, SAJ special grade, >=98.0%
NS00008510
Benzaldehyde, Vetec(TM) reagent grade, 98%
Benzaldehyde 1000 microg/mL in Dichloromethane
Benzaldehyde 2000 microg/mL in Dichloromethane
Benzaldehyde, puriss. p.a., >=99.0% (GC)
C00193
C00261
D02314
A800226
Q372524
SR-01000944375
Benzaldehyde, purified by redistillation, >=99.5%
SR-01000944375-1
F1294-0144
Flavor and Extract Manufacturers' Association No. 2127
InChI=1/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6
Benzaldehyde, European Pharmacopoeia (EP) Reference Standard
Benzaldehyde, United States Pharmacopeia (USP) Reference Standard
Benzaldehyde, Pharmaceutical Secondary Standard; Certified Reference Material
Microorganism:

Yes

IUPAC namebenzaldehyde
SMILESC1=CC=C(C=C1)C=O
InchiInChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H
FormulaC7H6O
PubChem ID240
Molweight106.12
LogP1.5
Atoms8
Bonds1
H-bond Acceptor1
H-bond Donor0
Chemical Classificationbenzenoids aldehydes aromatic compounds aromatic aldehydes benzaldehydes
CHEBI-ID17169
Supernatural-IDSN0135798

mVOC Specific Details

Boiling Point
DegreeReference
178.7 °C peer reviewed
Volatilization
The Henry's Law constant for benzaldehyde is 2.67X10-5 atm-cu m/mole(1). This Henry's Law constant indicates that benzaldehyde 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 1.5 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 14 days(SRC). Benzaldehyde's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Benzaldehyde is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 1.27 mm Hg at 25 deg C(3).
Literature: (1) Betterton EA, Hoffmann MR; Environ Sci Technol 22: 1415-8 (1988) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Ambrose D et al; J Chem Therm 7: 1143-57 (1975)
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of benzaldehyde can be estimated to be 11(SRC). According to a classification scheme(2), this estimated Koc value suggests that benzaldehyde is expected to have very high mobility in soil.
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of May 30, 2016: http://www2.epa.gov/tsca-screening-tools/ (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
1.27 mm Hg at 25 deg CAmbrose D et al; J Chem Therm 7: 1143-57 (1975)
MS-Links
1D-NMR-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaEscherichia ColiNANAAhmed et al. 2023
ProkaryotaEscherichia ColiNANAHewett et al. 2020
EukaryotaAspergillus NigerNANACosta et al. 2016
EukaryotaCandida AlbicansNANACosta et al. 2016
EukaryotaPenicillium ChrysogenumNANACosta et al. 2016
ProkaryotaStreptococcus PneumoniaeNANAMellors et al. 2018
ProkaryotaStaphylococcus AureusNANAFilipiak et al. 2012
EukaryotaAgaricus EssetteiNARapior et al. 2002
EukaryotaCandida AlbicansNAKarami et al. 2017
ProkaryotaEscherichia ColiNAKarami et al. 2017
ProkaryotaStaphylococcus AureusNAKarami et al. 2017
ProkaryotaBacillus SubtilisNAGao et al. 2018
EukaryotaFusarium CulmorumNASchmidt et al. 2018
EukaryotaHypoxylon InvadensNADickschat et al. 2018
EukaryotaFusarium Acuminatumroots of two species of the Brassicaceae family Microthlaspi perfoliatum and Microthlaspi erraticumSchenkel et al. 2018
EukaryotaFusarium Oxysporumroots of two species of the Brassicaceae family Microthlaspi perfoliatum and Microthlaspi erraticumSchenkel et al. 2018
EukaryotaPolyporus TuberasterNAKawabe et al. 1994
ProkaryotaBacillus Subtilisantibacterial activity against growth of Ralstonia solanacearumPlant Bacteriology Lab, Division of Plant Pathology, Indian Council of Agricultural Research - Indian Agricultural Research Institute, New DelhiKashyap et al. 2022
ProkaryotaPseudomonas Fluorescensantibacterial activity against growth of Ralstonia solanacearumPlant Bacteriology Lab, Division of Plant Pathology, Indian Council of Agricultural Research - Indian Agricultural Research Institute, New DelhiKashyap et al. 2022
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
ProkaryotaBacillus Amyloliquefacienscommercial strainHeenan-Daly et al. 2021
ProkaryotaBacillus Toyonensisstimulate growth of Solanum tuberosumisolate from Irish potato soilsHeenan-Daly et al. 2021
ProkaryotaSerratia Myotisisolate from Irish potato soilsHeenan-Daly et al. 2021
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
ProkaryotaEscherichia ColiLeibnitz Institute DSMZ-German Collection of Microorganisms and Cell Cultures GmbHFitzgerald et al. 2020
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
ProkaryotaStenotrophomonas Maltophiliaantifungal activity against Colletotrichum nymphaeaeisolated from the healthy strawberry leaf in Kamyaran, Kurdistan provinceAlijani et al. 2020
ProkaryotaBacillus Velezensisinhibite the growth of Botrytis cinerea VG1, Monilinia fructicola VG 104, Monilinia laxa VG 105, Penicillium digitatum VG 20, Penicillium expansum CECT 20140, Penicillium italicum VG 101NACalvo et al. 2020
ProkaryotaStaphylococcus EpidermidisAmerican Type Culture CollectionJenkins and Bean 2020
ProkaryotaErwinia Amylovoraenhances Arabidopsis thaliana shoot and root growthbacterial collection of the LabParmagnani et al. 2023
ProkaryotaLactobacillus Plantarumn/aNASchulz and Dickschat 2007
ProkaryotaPseudomonas Fluorescensn/aNAFernando et al. 2005
ProkaryotaPseudomonas Corrugatan/aNAFernando et al. 2005
ProkaryotaPseudomonas Chlororaphisn/aNAFernando et al. 2005
ProkaryotaPseudomonas Aurantiacan/aNAFernando et al. 2005
ProkaryotaBacillus Sp.Inhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.NAZou et al. 2007
ProkaryotaStenotrophomonas MaltophiliaInhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.NAZou et al. 2007
ProkaryotaAlcaligenes FaecalisInhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.NAZou et al. 2007
ProkaryotaArthrobacter NitroguajacolicusInhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.NAZou et al. 2007
ProkaryotaLysobacter GummosusInhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.NAZou et al. 2007
ProkaryotaSporosarcina GinsengisoliInhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.NAZou et al. 2007
ProkaryotaBacillus SimplexReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.NAGu et al. 2007
ProkaryotaBacillus SubtilisReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.NAGu et al. 2007
ProkaryotaBacillus WeihenstephanensisReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.NAGu et al. 2007
ProkaryotaMicrobacterium OxydansReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.NAGu et al. 2007
ProkaryotaStreptomyces LateritiusReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.NAGu et al. 2007
ProkaryotaSerratia MarcescensReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.NAGu et al. 2007
ProkaryotaCytophaga-Flavobacterium-Bacteroidesn/aNADickschat et al. 2005_3
ProkaryotaOctadecabacter Sp.n/aNADickschat et al. 2005_3
ProkaryotaStigmatella Aurantiacan/aNADickschat et al. 2005_5
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
EukaryotaFusarium Graminearumn/aNABusko et al. 2014
EukaryotaTuber Mesentericumn/aFortywoodland of the Basilicata regionMauriello et al. 2004
EukaryotaTuber Excavatumn/aFortywoodland of the Basilicata regionMauriello et al. 2004
EukaryotaTuber Aestivumn/aFortywoodland of the Basilicata regionMauriello et al. 2004
EukaryotaTuber Panniferumn/aFortywoodland of the Basilicata regionMauriello et al. 2004
EukaryotaTuber Melanosporumn/aAgricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).Diaz et al. 2003
EukaryotaBjerkandera Adustan/aNALapadatescu et al. 2000
ProkaryotaBacillus Subtilisn/aNALee et al. 2012
EukaryotaAscocoryne Sarcoidesn/aNAMallette et al.  2012
EukaryotaTrichoderma Viriden/aNAWheatley et al. 1997
ProkaryotaBurkholderia Sp.bacterial interationsrhizosphere and bulk soil of Carex arenariaTyc et al. 2017
ProkaryotaPaenibacillus Sp.bacterial interationsrhizosphere and bulk soil of Carex arenariaTyc et al. 2017
ProkaryotaBacillus AmyloliquefaciensAgriculture University of Nanjing, ChinaTahir et al. 2017
ProkaryotaCitrobacter FreundiiAmerican Type Culture Collection Robacker and Bartelt 1997
ProkaryotaKlebsiella PneumoniaeAmerican Type Culture Collection Robacker and Bartelt 1997
EukaryotaPleurotus OstreatusNABeltran-Garcia et al. 1997
EukaryotaFomes FomentariusNAFäldt et al. 1999
EukaryotaPenicillium Sp.NATakeuchi et al. 2012
EukaryotaFusarium Sp.NATakeuchi et al. 2012
EukaryotaBotrytis Sp.NAKikuchi et al. 1983
EukaryotaAspergillus Sp.NATakeuchi et al. 2012
ProkaryotaThermomonospora FuscanasoilWilkins 1996
ProkaryotaPseudomonas Fluorescenspromotes volatile oil accumulation, activating plant defensefrom geo-authentic Atractylodes lanceaZhou et al. 2016
ProkaryotaPseudomonas Veroniinarhizosphere of field-grown potato plantsHunziker et al. 2015
ProkaryotaPseudomonas Syringaenaphyllosphere of field-grown potato plantsHunziker et al. 2015
ProkaryotaPseudomonas Jesseniinaphyllosphere of field-grown potato plantsHunziker et al. 2015
ProkaryotaLactobacillus HelveticusnayoghurtPogačić et al. 2016
ProkaryotaPedobacter Sp.narhizosphere of Marram grass in sandy dune soils, NetherlandsGarbeva et al. 2014
ProkaryotaChryseobacterium Sp.nanaTyc et al. 2015
ProkaryotaTsukamurella Sp.nanaTyc et al. 2015
ProkaryotaJanthinobacterium Sp.nanaTyc et al. 2015
EukaryotaPiptoporus BetulinusnaSachsenwald near HamburgRösecke et al. 2000
EukaryotaFomitopsis PinicolanaGermanyRösecke et al. 2000
EukaryotaTrametes Suaveolensnanear Zachersmühle, Göppingen, southern GermanyRösecke et al. 2000
EukaryotaPleurotus EryngiinanaUsami et al. 2014
EukaryotaPleurotus CystidiosusnanaUsami et al. 2014
ProkaryotaStreptococcus PneumoniaeclinicPreti et al. 2009
ProkaryotaHaemophilus InfluenzaeclinicPreti et al. 2009
ProkaryotaBranhamella CatarrhalisclinicPreti et al. 2009
EukaryotaBjerkandera AdustaNASpinnler at al. 1994
EukaryotaTuber MelanosporumNoneT. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China). Splivallo et al. 2007b
EukaryotaTuber IndicumNoneT. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China). Splivallo et al. 2007b
ProkaryotaLentilactobacillus BuchneriNANASquara et al. 2022
ProkaryotaLacticaseibacillus ParacaseiNANASquara et al. 2022
EukaryotaMetschnikowia PulcherrimaNANALjunggren et al. 2019
EukaryotaMetschnikowia FructicolaNANALjunggren et al. 2019
EukaryotaZygosaccharomyces RouxiiNANAPei et al. 2022
EukaryotaSaccharomyces CerevisiaeNANAHarris et al. 2021
EukaryotaAureobasidium PullulansNANAMozūraitis et al. 2022
EukaryotaCryptococcus WieringaeNANAMozūraitis et al. 2022
EukaryotaHanseniaspora UvarumNANAMozūraitis et al. 2022
EukaryotaPichia KudriavzeviiNANAMozūraitis et al. 2022
EukaryotaPichia FermentansNANAMozūraitis et al. 2022
EukaryotaPichia KluyveriNANAMozūraitis et al. 2022
EukaryotaPichia MembranifaciensNANAMozūraitis et al. 2022
EukaryotaSaccharomyces ParadoxusNANAMozūraitis et al. 2022
EukaryotaTorulaspora DelbrueckiiNANAMozūraitis et al. 2022
EukaryotaPichia AnomalaNANAMozūraitis et al. 2022
EukaryotaMetschnikowia PulcherrimaNANAMozūraitis et al. 2022
ProkaryotaStaphylococcus EquorumNANAToral et al. 2021
ProkaryotaBacillus AtrophaeusNANAToral et al. 2021
ProkaryotaPeribacillus Sp.NANAToral et al. 2021
ProkaryotaPseudomonas SegetisNANAToral et al. 2021
ProkaryotaBacillus VelezensisNANAToral et al. 2021
ProkaryotaPsychrobacillus VulpisNANAToral et al. 2021
EukaryotaWickerhamomyces AnomalusNANAShi et al. 2022
ProkaryotaBacillus SubtilisNANALee et al. 2023
EukaryotaSaccharomyces EubayanusNANAUrbina et al. 2020
EukaryotaMeyerozyma GuilliermondiiNANAZhao et al. 2022
EukaryotaSaccharomyces CerevisiaeNANAZhao et al. 2022
EukaryotaSaccharomycopsis ViniNANAZhao et al. 2022
EukaryotaSaturnispora DiversaNANAZhao et al. 2022
EukaryotaWickerhamomyces AnomalusNANAZhao et al. 2022
Meyerozyma GuilliermondiiXiong et al. 2023
Lentinula EdodesGeng et al. 2024
Lactiplantibacillus PlantarumChen et al. 2023
Bacillus ThuringiensisKoilybayeva et al. 2023
Bacillus AcidiproducensKoilybayeva et al. 2023
Bacillus CereusKoilybayeva et al. 2023
Bacillus SafensisKoilybayeva et al. 2023
Lactobacillus PlantarumMa et al. 2023
Citrobacter FreundiiTallon et al. 2023
Enterobacter AgglomeransTallon et al. 2023
Enterobacter CloacaeTallon et al. 2023
Klebsiella OxytocaTallon et al. 2023
Saccharomyces CerevisiaePeng et al. 2023
Staphylococcus AureusWang et al. 2023
Pediococcus AcidilacticiMockus et al. 2024
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaEscherichia ColiNBTD/GC-MSno
ProkaryotaEscherichia ColiLBSPME/GC-MSno
EukaryotaAspergillus NigerYeast Glucose ChloramphenicolSPME/GCxGC-MSno
EukaryotaCandida AlbicansYeast Glucose ChloramphenicolSPME/GCxGC-MSno
EukaryotaPenicillium ChrysogenumYeast Glucose ChloramphenicolSPME/GCxGC-MSno
ProkaryotaStreptococcus PneumoniaeModified Lacks MediaSPME/GCxGC-MSno
ProkaryotaStaphylococcus Aureustryptic soy brothTD/GC-MSno
EukaryotaAgaricus Essetteihydro-destillation, solvent extraction, GC-MSno
EukaryotaCandida AlbicansMueller Hinton broth (MB), tryptic soy broth (TSB)SPME, DVB/CAR/PDMS, GC-MSno
ProkaryotaEscherichia ColiMueller Hinton broth (MB), tryptic soy broth (TSB)SPME, DVB/CAR/PDMS, GC-MSno
ProkaryotaStaphylococcus AureusMueller Hinton broth (MB), tryptic soy broth (TSB)SPME, DVB/CAR/PDMS, GC-MSno
ProkaryotaBacillus SubtilisLuria-Bertani (LB) agarHS / SPME / GC-MSno
EukaryotaFusarium CulmorumKing`s B agarUPLC-MSno
EukaryotaHypoxylon InvadensYMG mediumCSLA-GCMSyes
EukaryotaFusarium AcuminatumMalt extractSPME, GC-MSyes
EukaryotaFusarium OxysporumMalt extractSPME, GC-MSyes
EukaryotaPolyporus TuberasterPGYGC-MSno
ProkaryotaBacillus SubtilisLB agarGC-MSno
ProkaryotaPseudomonas FluorescensLB agarGC-MSno
ProkaryotaPseudomonas Sp.LB mediaHS-SPME/GC-MSyes
ProkaryotaBacillus AmyloliquefaciensTSB mediaSPME/GC-MSno
ProkaryotaBacillus ToyonensisTSB media, MR-VP (Methyl Red-Vogos Proskeur) mediaSPME/GC-MSno
ProkaryotaSerratia MyotisTSB mediaSPME/GC-MSno
EukaryotaCandida AlbicansYGC mediaHS-SPME/GC-GC-ToFMSno
EukaryotaCandida GlabrataYGC mediaHS-SPME/GC-GC-ToFMSno
EukaryotaCandida TropicalisYGC mediaHS-SPME/GC-GC-ToFMSno
ProkaryotaEscherichia ColiTSB mediaHS-SPME/GC-MSno
ProkaryotaPaenibacillus PolymyxaLB agar and M49 (minimal) mediaSPME/GC-MSyes
ProkaryotaStenotrophomonas MaltophiliaNA mediaGC-MSno
ProkaryotaBacillus VelezensisMOLP mediaSPME/GC-MSyes
ProkaryotaStaphylococcus EpidermidisMHB mediaHS-SPME/GC×GC-TOFMSno
ProkaryotaErwinia AmylovoraSBSE/GC-MSno
ProkaryotaLactobacillus Plantarumn/an/ano
ProkaryotaPseudomonas Fluorescensn/an/ano
ProkaryotaPseudomonas Corrugatan/an/ano
ProkaryotaPseudomonas Chlororaphisn/an/ano
ProkaryotaPseudomonas Aurantiacan/an/ano
ProkaryotaBacillus Sp.n/an/ano
ProkaryotaStenotrophomonas Maltophilian/an/ano
ProkaryotaAlcaligenes Faecalisn/an/ano
ProkaryotaArthrobacter Nitroguajacolicusn/an/ano
ProkaryotaLysobacter Gummosusn/an/ano
ProkaryotaSporosarcina Ginsengisolin/an/ano
ProkaryotaBacillus Simplexn/an/ano
ProkaryotaBacillus Subtilisn/an/ano
ProkaryotaBacillus Weihenstephanensisn/an/ano
ProkaryotaMicrobacterium Oxydansn/an/ano
ProkaryotaStreptomyces Lateritiusn/an/ano
ProkaryotaSerratia Marcescensn/an/ano
ProkaryotaCytophaga-Flavobacterium-Bacteroidesn/an/ano
ProkaryotaOctadecabacter Sp.n/an/ano
ProkaryotaStigmatella Aurantiacan/an/ano
ProkaryotaLactobacillus Casein/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
EukaryotaFusarium Graminearumyeast extract sucrose agarSPME/GC-MSno
EukaryotaTuber Mesentericumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)no
EukaryotaTuber Excavatumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)no
EukaryotaTuber Aestivumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)no
EukaryotaTuber Panniferumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)no
EukaryotaTuber Melanosporumn/an/ano
EukaryotaBjerkandera AdustaMinimal media plus glucose and L-phenylalanineExtraction with dichloromethane or with ethyl acetate, concentration under N2 stream /GC-MS.no
ProkaryotaBacillus SubtilisTryptic soy agarSPME coupled with GC-MSno
EukaryotaAscocoryne SarcoidesMinimal mediumPTR-MS and SPME GC-MSno
EukaryotaTrichoderma VirideMalt extractGC/MSno
ProkaryotaBurkholderia Sp.TSBAGC-Q-TOFno
ProkaryotaPaenibacillus Sp.TSBAGC-Q-TOFno
ProkaryotaBacillus AmyloliquefaciensLBSPME-GC-MSno
ProkaryotaCitrobacter Freundiitryptic soy broth SPME, GC-MSyes
ProkaryotaKlebsiella Pneumoniaetryptic soy broth SPME, GC-MSyes
EukaryotaPleurotus Ostreatusno
EukaryotaFomes Fomentariusno
EukaryotaPenicillium Sp.no
EukaryotaFusarium Sp.no
EukaryotaBotrytis Sp.no
EukaryotaAspergillus Sp.no
ProkaryotaThermomonospora FuscaNutrient agar CM3GC/MSno
ProkaryotaPseudomonas FluorescensMS rooting agarGC/MS + comparison to NISTno
ProkaryotaPseudomonas VeroniiLB mediumGC/MSyes
ProkaryotaPseudomonas SyringaeLB mediumGC/MSyes
ProkaryotaPseudomonas JesseniiLB mediumGC/MSyes
ProkaryotaLactobacillus Helveticuscurd-based broth mediumGC/MSyes
ProkaryotaPedobacter Sp.sand containing artificial root exudatesGC/MSno
ProkaryotaChryseobacterium Sp.Tryptic soy broth agarGC/MS-Q-TOFno
ProkaryotaTsukamurella Sp.Tryptic soy broth agarGC/MS-Q-TOFno
ProkaryotaJanthinobacterium Sp.Tryptic soy broth agarGC/MS-Q-TOFno
EukaryotaPiptoporus BetulinusnaGC/MSno
EukaryotaFomitopsis PinicolanaGC/MSno
EukaryotaTrametes SuaveolensnaGC/MSno
EukaryotaPleurotus EryngiinaGC/MS, GC-O, AEDAno
EukaryotaPleurotus CystidiosusnaGC/MS, GC-O, AEDAno
ProkaryotaStreptococcus PneumoniaeBlood agar/chocolate blood agaHS-SPME/GC-MS no
ProkaryotaHaemophilus InfluenzaeBlood agar/chocolate blood agaHS-SPME/GC-MS no
ProkaryotaBranhamella CatarrhalisBlood agar/chocolate blood agaHS-SPME/GC-MS no
EukaryotaBjerkandera Adustano
EukaryotaTuber MelanosporumNoneNoneyes
EukaryotaTuber IndicumNoneNoneyes
ProkaryotaLentilactobacillus Buchnerimaize silageHS-SPME coupled with GC-TOF MSno
ProkaryotaLacticaseibacillus Paracaseimaize silageHS-SPME coupled with GC-TOF MSno
EukaryotaMetschnikowia Pulcherrimaliquid YPD mediumGC-MSno
EukaryotaMetschnikowia Fructicolaliquid YPD mediumGC-MSno
EukaryotaZygosaccharomyces RouxiiYPD mediumGC-MSno
EukaryotaSaccharomyces Cerevisiaemalt extract brothHS-SPME with GC-MSno
EukaryotaAureobasidium PullulansYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaCryptococcus WieringaeYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaHanseniaspora UvarumYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaPichia KudriavzeviiYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaPichia FermentansYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaPichia KluyveriYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaPichia MembranifaciensYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaSaccharomyces ParadoxusYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaTorulaspora DelbrueckiiYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaPichia AnomalaYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaMetschnikowia PulcherrimaYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
ProkaryotaStaphylococcus EquorumMOLPHS-SPME-GC/MSno
ProkaryotaStaphylococcus EquorumSchaeffer’s growth (SG) 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
ProkaryotaPseudomonas SegetisMOLPHS-SPME-GC/MSno
ProkaryotaBacillus VelezensisMOLPHS-SPME-GC/MSno
ProkaryotaBacillus VelezensisSchaeffer’s growth (SG) mediumHS-SPME-GC/MSno
ProkaryotaPsychrobacillus VulpisMOLPHS-SPME-GC/MSno
ProkaryotaPsychrobacillus VulpisSchaeffer’s growth (SG) 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
EukaryotaSaccharomyces Eubayanusbeer wortHS-SPME-GC-MSno
EukaryotaMeyerozyma Guilliermondiisynthetic grape juiceHS-SPMEno
EukaryotaSaccharomyces Cerevisiaesynthetic grape juiceHS-SPMEno
EukaryotaSaccharomycopsis Vinisynthetic grape juiceHS-SPMEno
EukaryotaSaturnispora Diversasynthetic grape juiceHS-SPMEno
EukaryotaWickerhamomyces Anomalussynthetic grape juiceHS-SPMEno
Meyerozyma GuilliermondiiYEPD, 10 g/L yeast extrac, 20 g/L peptone, 20 g dextroseGC-MS and GC-IMSno
Lentinula EdodesJiuqu (traditional wheat Qu)GC-IMSno
Lactiplantibacillus Plantarumfermentation of ginkgo kernel juiceGC-IMSno
Bacillus Thuringiensisbacteriological 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
Citrobacter Freundiitryptone soya broth (TSB) mediaTenax/GC/MSno
Enterobacter Agglomeranstryptone soya broth (TSB) mediaTenax/GC/MSno
Enterobacter Cloacaetryptone soya broth (TSB) mediaTenax/GC/MSno
Klebsiella Oxytocatryptone soya broth (TSB) mediaTenax/GC/MSno
Saccharomyces Cerevisiaesea buckthorn juiceHS-SPME-GC–MS/UHPLC–MSno
Staphylococcus Aureusraw Shiyang chickenHS-GC-IMS/HS-SPME-GC-MSno
Pediococcus Acidilacticilentils (Lens culinaris)SPME/ICP-MSno


Compound Details

Synonymous names
benzene
benzol
71-43-2
Cyclohexatriene
benzole
Pyrobenzole
Benzine
Benzen
Coal naphtha
Pyrobenzol
Mineral naphtha
Phene
Phenyl hydride
Benzolene
Bicarburet of hydrogen
Motor benzol
Benzeen
Benzin
Benzolo
Fenzen
[6]Annulene
Nitration benzene
(6)Annulene
Benzol 90
NCI-C55276
Benzine (Obs.)
Rcra waste number U019
Benzin (Obs.)
Benzinum
Caswell No. 077
Benzene, pure
1,3,5-cyclohexatriene
CCRIS 70
HSDB 35
NSC 67315
UN 1114
CHEBI:16716
EINECS 200-753-7
EPA Pesticide Chemical Code 008801
DTXSID3039242
AI3-00808
UNII-J64922108F
BENZENE (BENZOL)
NSC-67315
DTXCID20135
CHEMBL277500
Benzene-1,2,4,5-d4
J64922108F
EC 200-753-7
NSC67315
MFCD00003009
54682-86-9
BENZENE (1,3,5-D3)
BENZENE (IARC)
BENZENE [IARC]
BENZENE (MART.)
BENZENE [MART.]
BENZENE (USP-RS)
BENZENE [USP-RS]
phenylmanganese iodide
Benzeen [Dutch]
Benzen [Polish]
Fenzen [Czech]
Benzolo [Italian]
BNZ
Benzene 100 microg/mL in Methanol
Benzene, ACS reagent, >=99.0%
2396-01-2
62485-97-6
UN1114
benzene,iodomanganese(1+)
Benzolum
Benzene (including benzene from gasoline)
p-benzene
benzene-
C6H6
26181-88-4
1hyz
1swi
benzin /obsolete/
1,4-phenylene
benzine /obsolete/
[6]-annulene
Benzene ACS Grade
Benzene HPLC grade
Benzene, for HPLC
Caswell no 077
{[6]Annulene}
MINERAL NAPHTA
Ph-H
Phenyl; Phenyl Radical
2z9g
4i7j
HEADACHE INSOMNIA
BENZENE [VANDF]
BENZINUM [HPUS]
Benzene + aniline combo
BENZENE [HSDB]
BENZENE [MI]
Benzene, labeled with carbon-14 and tritium
WLN: RH
BENZENE [WHO-DD]
22 - BTEX in Soil
Epitope ID:116867
Benzene, purification grade
Benzene, analytical standard
5 - VOCs
Benzene, LR, >=99%
ghl.PD_Mitscher_leg0.503
Benzene, anhydrous, 99.8%
Benzene, AR, >=99.5%
34J - WFD J
3,4-DNH
1l83
220l
223l
7 - VOCs (Perkin Elmer tubes)
Benzene 10 microg/mL in Methanol
DTXSID101337601
DTXSID301037374
trans-N-Methylphenylcyclopropylamine
BCP26158
Benzene 20 microg/mL in Triacetin
Benzene, for HPLC, >=99.8%
Benzene, for HPLC, >=99.9%
Tox21_202487
BDBM50167939
BM 613
STL264205
Benzene 5000 microg/mL in Methanol
Benzene, purum, >=99.0% (GC)
18C - Benzenes, Toluene and Xylenes
AKOS008967253
MCULE-4899719484
Benzene, SAJ first grade, >=99.0%
CAS-71-43-2
USEPA/OPP Pesticide Code: 008801
ACETONE IMPURITY C [EP IMPURITY]
Benzene [UN1114] [Flammable liquid]
Benzene, JIS special grade, >=99.5%
erythro-Phenyl-2-piperidyl-carbinol,(-)
NCGC00090744-01
NCGC00090744-02
NCGC00163890-01
NCGC00163890-02
NCGC00260036-01
trans-N, N-Dimethylphenylcyclopropylamine
Cc-34,(+/-)
RNG
12A. - VOCs - Carbopack X sorbent tubes
Benzene Content (Nominal: 0.62% Volume)
DS-002542
B0020
for HPLC, inverted exclamation markY99.7%
NS00009783
Q0038
Q2270
Benzene 30 microg/mL in N,N-Dimethylacetamide
Benzene, ACS spectrophotometric grade, >=99%
C01407
Benzene, ReagentPlus(R), thiophene free, >=99%
InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6
12 - VOCs - Tenax TA sorbent tubes (Perkin Elmer)
Benzene, puriss. p.a., Reag. Ph. Eur., >=99.7%
Q26841227
BIPERIDEN HYDROCHLORIDE IMPURITY F [EP IMPURITY]
Benzene, Pharmaceutical Secondary Standard; Certified Reference Material
Benzene, puriss., absolute, over molecular sieve (H2O <=0.005%), >=99.5% (GC)
25053-22-9
3355-34-8
Microorganism:

Yes

IUPAC namebenzene
SMILESC1=CC=CC=C1
InchiInChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H
FormulaC6H6
PubChem ID241
Molweight78.11
LogP2.1
Atoms6
Bonds0
H-bond Acceptor0
H-bond Donor0
Chemical Classificationaromatic compounds benzenoids
CHEBI-ID16716
Supernatural-IDSN0370665

mVOC Specific Details

Boiling Point
DegreeReference
80.08 °C peer reviewed
Volatilization
The Henry's Law constant for benzene is 5.56X10-3 atm-cu m/mole(1). This Henry's Law constant indicates that benzene is expected to volatilize rapidly 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 1 hr(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 3.5 days(SRC). Benzene's Henry's Law constant(1) indicates that volatilization from moist soil surfaces may occur(SRC). The potential for volatilization of benzene from dry soil surfaces may exist(SRC) based upon a vapor pressure of 94.8 mm Hg(3).
Literature: (1) Mackay D et al; Environ Sci Technol 13: 333-36 (1979) (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 5 Vol (1989)
Soil Adsorption
An experimentally derived log Koc of 1.93 (Koc = 85) was obtained via reverse phase HPLC (high performance liquid chromatography) with a cyanopropyl column and a mobile phase of water(1). According to a classification scheme(2), this estimated Koc value suggests that benzene is expected to have high mobility in soil. The sorption equilibrium for benzene in a soil/water mixture (ratio soil/water 0.12 kg/l) took 72 hrs(3). The Koc for benzene has also been experimentally determined to be 79(4).
Literature: (1) Hodson J, Williams, NA; Chemosphere 17: 67-77 (1988) (2) Swann RL et al; Res Rev 85: 17-28 (1983) (3) Zhang WX, Bouwer EJ; Biodegradation 8: 167-175 (1997) (4) Johnston CD et al; J Cont Hydrol 33: 377-404 (1998)
Vapor Pressure
PressureReference
94.8 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., p. 361
MS-Links
1D-NMR-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaStaphylococcus AureusNANAJia et al. 2010
EukaryotaAspergillus NigerNANACosta et al. 2016
EukaryotaCandida AlbicansNANACosta et al. 2016
EukaryotaPenicillium ChrysogenumNANACosta et al. 2016
ProkaryotaStreptococcus PneumoniaeNANAMellors et al. 2018
ProkaryotaProteus Vulgarisrhizosphere of lahophyte plant, Glasswort (Salicornia herbacea L.)Yu et al. 2013
EukaryotaTuber MelanosporumT. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China). Splivallo et al. 2007b
EukaryotaAntrodia CinnamomeananaLu et al. 2014
ProkaryotaStreptomyces ThermocarboxydusNANAPassari et al. 2019
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaStaphylococcus AureusMHBSPME/GC-MSno
EukaryotaAspergillus NigerYeast Glucose ChloramphenicolSPME/GCxGC-MSno
EukaryotaCandida AlbicansYeast Glucose ChloramphenicolSPME/GCxGC-MSno
EukaryotaPenicillium ChrysogenumYeast Glucose ChloramphenicolSPME/GCxGC-MSno
ProkaryotaStreptococcus PneumoniaeModified Lacks MediaSPME/GCxGC-MSno
ProkaryotaProteus VulgarisLB agarSPME, GC-MSno
EukaryotaTuber Melanosporumyes
EukaryotaAntrodia CinnamomeaPDAGC/MSyes
ProkaryotaStreptomyces Thermocarboxydusactinomycetes isolation agar (AIA)GC-MSno


Benzoic Acid

Mass-Spectra

Compound Details

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

Yes

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

mVOC Specific Details

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

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


Phenylmethanol

Mass-Spectra

Compound Details

Synonymous names
benzyl alcohol
phenylmethanol
benzenemethanol
100-51-6
phenylcarbinol
benzylalcohol
Benzoyl alcohol
Benzenecarbinol
alpha-Toluenol
Phenylmethyl alcohol
Hydroxytoluene
(Hydroxymethyl)benzene
Phenolcarbinol
Benzal alcohol
benzylic alcohol
Alcool benzylique
Benzylicum
Methanol, phenyl-
Phenylcarbinolum
alpha-hydroxytoluene
Euxyl K 100
hydroxymethylbenzene
Bentalol
Ulesfia
Phenyl Methanol
Phenyl-Methanol
66072-40-0
BENZYL-ALCOHOL
Caswell No. 081F
alcoholum benzylicum
Benzyl alcohol (natural)
FEMA No. 2137
Benzylalkohol
Alcohol,benzyl
NCI-C06111
.alpha.-Hydroxytoluene
Alcool benzilico
Aromatic alcohol
Alcohol, Benzyl
Alcohol bencilico
.alpha.-Toluenol
Alcool benzilico [DCIT]
Itch-X
NSC 8044
HSDB 46
benzenmethanol
Benzalalcohol
Benzalcohol
CCRIS 2081
Aromatic primary alcohol
Alcoolbenzylique
Alcool benzylique [INN-French]
Benzyl alkohol
Alcohol bencilico [INN-Spanish]
Methanol benzene
Alcoholum benzylicum [INN-Latin]
UNII-LKG8494WBH
Alcohol benzylicus
NSC-8044
EINECS 202-859-9
BnOH
LKG8494WBH
EPA Pesticide Chemical Code 009502
BRN 0878307
Sunmorl BK 20
DTXSID5020152
CHEBI:17987
INS NO.1519
AI3-01680
INS-1519
MFCD00004599
Hydroxymethyl resin (100-200 mesh)
TOLUENE,ALPHA-HYDROXY
DTXCID70152
Benzyl alcohol (Benzenemethanol)
benzyl alcohol (ring-13c6)
E-1519
EC 202-859-9
4-06-00-02222 (Beilstein Handbook Reference)
185532-71-2
NCGC00091865-01
BENZYL-ALPHA,ALPHA-D2 ALCOHOL
BENZYL ALCOHOL (II)
BENZYL ALCOHOL [II]
MBN
BENZYL ALCOHOL (MART.)
BENZYL ALCOHOL [MART.]
Alcool benzylique (INN-French)
BENZYL ALCOHOL (USP-RS)
BENZYL ALCOHOL [USP-RS]
Alcohol bencilico (INN-Spanish)
Alcoholum benzylicum (INN-Latin)
BENZYL ALCOHOL (EP MONOGRAPH)
BENZYL ALCOHOL [EP MONOGRAPH]
phenylmethan-1-ol
CAS-100-51-6
Ulesfia (TN)
201740-95-6
Benzyl alcohol [USAN:INN:JAN]
enzylalcohol
Protocoxil
phenyl carbinol
benzene-methanol
Benzyl Alcohole
a-Hydroxytoluene
a-Toluenol
Alcohol benzilico
Benzyl alcohol [INN:JAN:NF]
Hydroxymethyl resin (200-400 mesh)
PhCH2OH
Bn-OH
SCHEMBL147
Benzyl alcohol, ACS grade
bmse000407
C6H5CH2OH
CHEMBL720
WLN: Q1R
BENZYL ALCOHOL [MI]
Benzyl alcohol (JP15/NF)
BENZYL ALCOHOL [FCC]
BENZYL ALCOHOL [INN]
BENZYL ALCOHOL [JAN]
BENZYL ALCOHOL [FHFI]
BENZYL ALCOHOL [HSDB]
BENZYL ALCOHOL [INCI]
BIDD:ER0248
ALCOHOL,BENZYL [VANDF]
BENZYL ALCOHOL [VANDF]
ZilactinEarly Relief Cold Sore
TB 13G
Benzyl alcohol, LR, >=99%
BENZYL ALCOHOL [WHO-DD]
BENZYL ALCOHOL [WHO-IP]
BDBM16418
NSC8044
Benzyl alcohol (JP17/NF/INN)
HMS3264B16
HMS3885F10
Pharmakon1600-01502555
Benzyl alcohol, analytical standard
Benzyl alcohol, AR, >=99.5%
HY-B0892
Benzyl alcohol, anhydrous, 99.8%
Tox21_111172
Tox21_202447
Tox21_300044
BBL011938
BENZYL ALCOHOL [ORANGE BOOK]
NSC760098
s4600
STL163453
Benzyl alcohol, >=99%, FCC, FG
AKOS000119907
Benzyl alcohol, natural, >=98%, FG
CCG-213843
DB06770
MCULE-6011707909
NSC-760098
USEPA/OPP Pesticide Code: 009502
NCGC00091865-02
NCGC00091865-03
NCGC00091865-04
NCGC00254154-01
NCGC00259996-01
ALCOHOL BENZYLICUS [WHO-IP LATIN]
Benzyl alcohol, ACS reagent, >=99.0%
Benzyl alcohol, ReagentPlus(R), >=99%
Benzyl alcohol, USP, 98.0-100.5%
B2378
Benzyl alcohol, tested according to Ph.Eur.
Benzylalcohol 100 microg/mL in Acetonitrile
E1519
NS00009775
Benzyl alcohol, p.a., ACS reagent, 99.0%
Benzyl alcohol, SAJ first grade, >=98.5%
EN300-20016
Benzyl alcohol, SAJ special grade, >=99.0%
Benzyl alcohol, Vetec(TM) reagent grade, 98%
C00556
C03485
D00077
D70182
Q52353
AB01563201_01
A800221
SR-01000872610
J-000153
SR-01000872610-3
BENZALKONIUM CHLORIDE IMPURITY A [EP IMPURITY]
F0001-0019
Z104476418
3762963D-6C2A-4BFF-AD94-3180E51BCA68
Benzyl alcohol, certified reference material, TraceCERT(R)
Benzyl alcohol, European Pharmacopoeia (EP) Reference Standard
Benzyl alcohol, puriss. p.a., ACS reagent, >=99.0% (GC)
Benzyl alcohol, United States Pharmacopeia (USP) Reference Standard
InChI=1/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H
Benzyl alcohol, Pharmaceutical Secondary Standard; Certified Reference Material
Benzyl alcohol, puriss., meets analytical specification of Ph.??Eur., BP, NF, 99-100.5% (GC)
StratoSpheres(TM) PL-HMS (Hydroxymethylstyrene) resin, 50-100 mesh, extent of labeling: 2.0 mmol loading, 1 % cross-linked
Microorganism:

Yes

IUPAC namephenylmethanol
SMILESC1=CC=C(C=C1)CO
InchiInChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2
FormulaC7H8O
PubChem ID244
Molweight108.14
LogP1.1
Atoms8
Bonds1
H-bond Acceptor1
H-bond Donor1
Chemical Classificationaromatic compounds aromatic alcohols alcohols benzenoids
CHEBI-ID17987
Supernatural-IDSN0420832

mVOC Specific Details

Boiling Point
DegreeReference
205.3 °C peer reviewed
Volatilization
The Henry's Law constant for benzyl alcohol is 3.37X10-7 atm cu m/mole(1). This Henry's Law constant indicates that benzyl alcohol is expected to be essentially nonvolatile from water and moist soil 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 113 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 825 days(SRC). Benzyl alcohol's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Benzyl alcohol is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 9.4X10-2 mm Hg(3).
Literature: (1) Abraham MH et al; J Pharm Sci 83: 1085-100 (1994) (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. Washington, DC: Taylor and Francis (1989)
Soil Adsorption
Experimental Koc values for benzyl alcohol were <5 for three different soils; Apison (0.11% organic carbon), Fullerton (0.06% organic carbon), and Dormont (1.2% organic carbon)(1). An experimental Koc of 15 was determined for benzyl alcohol on a red-brown Australian soil (1.09% organic carbon)(2,3). A log Koc of 1.43 has also been reported(4). According to a classification scheme(5), these Koc values suggest that benzyl alcohol is expected to have very high mobility in soil.
Literature: (1) Southworth GR, Keller JL; Water Air Soil Poll 28: 239-48 (1986) (2) Briggs GG; Aust J Soil Res 19: 61-8 (1981) (3) Briggs GG; J Agric Food Chem 29: 1050-9 (1981) (4) Xu F et al; J Environ Qual 30: 1618-23 (2001) (5) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
0.094 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
EukaryotaCandida AlbicansNANAFitzgerald et al. 2022
EukaryotaCandida ParapsilosisNANAFitzgerald et al. 2022
ProkaryotaEscherichia ColiNANAHewett et al. 2020
ProkaryotaEscherichia ColiNANADevaraj et al. 2018
ProkaryotaEscherichia ColiNANADixon et al. 2022
EukaryotaAgaricus EssetteiNARapior et al. 2002
EukaryotaPolyporus Tuberasterculture collection Takara Shuzo Food Research LaboratoriesKawabe et al. 1994
ProkaryotaBacillus Muralisantifungal activity against mycelial growth and spore germination of phytopathogenic Moniliophtora roreriphytopathology strain collection of El Colegio de la Frontera Sur (ECOSUR), Tapachula, Chiapas, MexicoDe la Cruz-López et al. 2022
ProkaryotaNovosphingobium Lindaniclasticumantifungal activity against mycelial growth and spore germination of phytopathogenic Moniliophtora roreriphytopathology strain collection of El Colegio de la Frontera Sur (ECOSUR), Tapachula, Chiapas, MexicoDe la Cruz-López et al. 2022
ProkaryotaBacillus Subtilisantifungal activity against mycelial growth and spore germination of phytopathogenic Moniliophtora roreriphytopathology strain collection of El Colegio de la Frontera Sur (ECOSUR), Tapachula, Chiapas, MexicoDe la Cruz-López et al. 2022
ProkaryotaBacillus Amyloliquefaciensantifungal activity against mycelial growth and spore germination of phytopathogenic Moniliophtora roreriphytopathology strain collection of El Colegio de la Frontera Sur (ECOSUR), Tapachula, Chiapas, MexicoDe la Cruz-López et al. 2022
ProkaryotaBacillus Megateriumantifungal activity against mycelial growth and spore germination of phytopathogenic Moniliophtora roreriphytopathology strain collection of El Colegio de la Frontera Sur (ECOSUR), Tapachula, Chiapas, MexicoDe la Cruz-López et al. 2022
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
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
EukaryotaChaetomium IndicumNAMoisan et al. 2021
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
EukaryotaMetschnikowia Reukaufiiinhibitory and promoting effects on the growth of different microorganismsisolate from Aconitum piepunense, Ny-Ålesund (Svalbard Archipelago, Arctic); CCTCC (China Center for Type Culture Collection, Wuhan, Hubei, China)Niu et al. 2022
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
ProkaryotaMyxobacterium Sp.n/aNASchulz and Dickschat 2007
ProkaryotaStreptomyces Sp.n/aNASchulz and Dickschat 2007
ProkaryotaCytophaga-Flavobacteria-Bacteroides Groupn/aNASchulz and Dickschat 2007
EukaryotaPhellinus Sp.n/aNAStotzky and Schenck 1976
ProkaryotaStreptomyces Sp.n/aNADickschat et al. 2005_2
ProkaryotaChondromyces Crocatusn/aNASchulz et al. 2004
ProkaryotaCytophaga-Flavobacterium-Bacteroidesn/aNADickschat et al. 2005_3
ProkaryotaNannocystis Exedensn/aNADickschat et al. 2007
ProkaryotaStigmatella Aurantiacan/aNADickschat et al. 2005_5
EukaryotaBjerkandera Adustan/aNALapadatescu et al. 2000
EukaryotaAscocoryne Sarcoidesn/aNAMallette et al.  2012
ProkaryotaPseudomonas Syringaenaphyllosphere of field-grown potato plantsHunziker et al. 2015
ProkaryotaPropionibacterium Acidifaciens as a biomarker for a breath test for detection of cariesNAHertel et al. 2016
ProkaryotaXanthomonas Campestrisn/aNAWeise et al. 2012
ProkaryotaStreptococcus PneumoniaeclinicPreti et al. 2009
ProkaryotaBranhamella CatarrhalisclinicPreti et al. 2009
EukaryotaBjerkandera AdustaNASpinnler at al. 1994
EukaryotaPleurotus EryngiinanaUsami et al. 2014
EukaryotaPleurotus CystidiosusnanaUsami et al. 2014
ProkaryotaHaemophilus InfluenzaeclinicPreti et al. 2009
ProkaryotaBacillus Cereusn/aNABlom et al. 2011
ProkaryotaBurkholderia Andropogonisn/aNABlom et al. 2011
ProkaryotaCellulomonas Udan/aNABlom et al. 2011
ProkaryotaEscherichia Colin/aNABlom et al. 2011
ProkaryotaPseudomonas Chlororaphisn/aNABlom et al. 2011
ProkaryotaPseudomonas Fluorescensn/aNABlom et al. 2011
ProkaryotaPseudomonas Putidan/aNABlom et al. 2011
ProkaryotaSerratia Entomophilan/aNABlom et al. 2011
ProkaryotaSerratia Marcescensn/aNABlom et al. 2011
ProkaryotaSerratia Plymuthican/aNABlom et al. 2011
ProkaryotaSerratia Proteamaculansn/aNABlom et al. 2011
ProkaryotaBurkholderia Caribensisn/aNABlom et al. 2011
ProkaryotaBurkholderia Caryophyllin/aNABlom et al. 2011
ProkaryotaBurkholderia Fungorumn/aNABlom et al. 2011
ProkaryotaBurkholderia Gladiolin/aNABlom et al. 2011
ProkaryotaBurkholderia Glumaen/aNABlom et al. 2011
ProkaryotaBurkholderia Graminisn/aNABlom et al. 2011
ProkaryotaBurkholderia Hospitan/aNABlom et al. 2011
ProkaryotaBurkholderia Kururiensisn/aNABlom et al. 2011
ProkaryotaBurkholderia Phenaziniumn/aNABlom et al. 2011
ProkaryotaBurkholderia Phytofirmansn/aNABlom et al. 2011
ProkaryotaBurkholderia Pyrrocinian/aNABlom et al. 2011
ProkaryotaBurkholderia Saccharin/aNABlom et al. 2011
EukaryotaTuber BorchiiNoneT. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China). Splivallo et al. 2007b
EukaryotaTuber MelanosporumNoneT. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China). Splivallo et al. 2007b
EukaryotaTuber IndicumNoneT. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China). Splivallo et al. 2007b
ProkaryotaLentilactobacillus BuchneriNANASquara et al. 2022
ProkaryotaLacticaseibacillus ParacaseiNANASquara et al. 2022
EukaryotaZygosaccharomyces RouxiiNANAPei et al. 2022
EukaryotaSaccharomyces CerevisiaeNANAHarris et al. 2021
ProkaryotaSerratia Sp.NANAAlmeida et al. 2022
ProkaryotaEnterobacter Sp.NANAAlmeida et al. 2022
ProkaryotaEscherichia ColiNANAAlmeida et al. 2022
EukaryotaCryptococcus WieringaeNANAMozūraitis et al. 2022
EukaryotaHanseniaspora UvarumNANAMozūraitis et al. 2022
EukaryotaPichia KudriavzeviiNANAMozūraitis et al. 2022
EukaryotaPichia FermentansNANAMozūraitis et al. 2022
EukaryotaPichia KluyveriNANAMozūraitis et al. 2022
EukaryotaPichia MembranifaciensNANAMozūraitis et al. 2022
EukaryotaSaccharomyces ParadoxusNANAMozūraitis et al. 2022
EukaryotaTorulaspora DelbrueckiiNANAMozūraitis et al. 2022
EukaryotaPichia AnomalaNANAMozūraitis et al. 2022
EukaryotaMetschnikowia PulcherrimaNANAMozūraitis et al. 2022
ProkaryotaLactobacillus PlantarumNANAZhang et al. 2022
EukaryotaSaccharomycopsis ViniNANAZhao et al. 2022
EukaryotaSaturnispora DiversaNANAZhao et al. 2022
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaCandida AlbicansYPDSPME/GC-MSno
EukaryotaCandida AlbicansTSBSPME/GC-MSno
EukaryotaCandida ParapsilosisYPDSPME/GC-MSno
EukaryotaCandida ParapsilosisTSBSPME/GC-MSno
ProkaryotaEscherichia ColiLBSPME/GC-MSno
ProkaryotaEscherichia ColiTSATD/GC-MSno
ProkaryotaEscherichia ColiLBTD/GC-MSno
EukaryotaAgaricus Essetteihydro-destillation, solvent extraction, GC-MSno
EukaryotaPolyporus TuberasterPGYGC-MSno
ProkaryotaBacillus MuralisNA mediaSPME/GC-MSno
ProkaryotaNovosphingobium LindaniclasticumNA mediaSPME/GC-MSno
ProkaryotaBacillus SubtilisNA mediaSPME/GC-MSno
ProkaryotaBacillus AmyloliquefaciensNA mediaSPME/GC-MSno
ProkaryotaBacillus MegateriumNA mediaSPME/GC-MSno
ProkaryotaPseudomonas Sp.LB media, DYGS mediaHS-SPME/GC-MSno
ProkaryotaPseudomonas Sp.LB mediaHS-SPME/GC-MSno
ProkaryotaStaphylococcus AureusTSB mediaHS-SPME/GC-MSno
ProkaryotaEscherichia ColiTSB mediaHS-SPME/GC-MSno
EukaryotaChaetomium Indicum1/5th PDA mediumGC-MSno
ProkaryotaEscherichia ColiLB media, rocket lysate, spinach lysateHS-SPME/GC-MSno
ProkaryotaBacillus Subtilis1/2 MS mediaSPME/GC-MSyes
EukaryotaMetschnikowia Reukaufiiartificial nectar mediaGC-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
ProkaryotaMyxobacterium Sp.n/an/ano
ProkaryotaStreptomyces Sp.n/an/ano
ProkaryotaCytophaga-Flavobacteria-Bacteroides Groupn/an/ano
EukaryotaPhellinus Sp.n/an/ano
ProkaryotaChondromyces Crocatusn/an/ano
ProkaryotaCytophaga-Flavobacterium-Bacteroidesn/an/ano
ProkaryotaNannocystis Exedensn/an/ano
ProkaryotaStigmatella Aurantiacan/an/ano
EukaryotaBjerkandera AdustaMinimal media plus glucose and L-phenylalanineExtraction with dichloromethane or with ethyl acetate, concentration under N2 stream /GC-MS.no
EukaryotaAscocoryne SarcoidesMinimal mediumPTR-MS and SPME GC-MSno
ProkaryotaPseudomonas SyringaeLB mediumGC/MSyes
ProkaryotaPropionibacterium AcidifaciensBrain-Heart-Infusion agarTenax-trap/GC-MSno
ProkaryotaXanthomonas CampestrisNBIIClosed airflow-system/GC-MS and PTR-MSno
ProkaryotaStreptococcus PneumoniaeBlood agar/chocolate blood agaHS-SPME/GC-MS no
ProkaryotaBranhamella CatarrhalisBlood agar/chocolate blood agaHS-SPME/GC-MS no
EukaryotaBjerkandera Adustano
EukaryotaPleurotus EryngiinaGC/MS, GC-O, AEDAno
EukaryotaPleurotus CystidiosusnaGC/MS, GC-O, AEDAno
ProkaryotaHaemophilus InfluenzaeBlood agar/chocolate blood agaHS-SPME/GC-MS no
ProkaryotaBacillus CereusLBHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia AndropogonisLB, MR-VP, MS and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaCellulomonas UdaLB and MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaEscherichia ColiLB, MR-VP and MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaPseudomonas ChlororaphisLB, MR-VP and MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaPseudomonas FluorescensLBHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaPseudomonas PutidaLB and MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaSerratia EntomophilaMS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaSerratia MarcescensMS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaSerratia PlymuthicaMS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaSerratia ProteamaculansLB, MR-VP and MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia CaribensisLBHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia CaryophylliLB and MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia FungorumLBHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia GladioliLB, MR-VP, MS and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia GlumaeLB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia GraminisLB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia HospitaLB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia KururiensisMR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia PhenaziniumLB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia PhytofirmansLB, MR-VP, MS and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia PyrrociniaLBHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia SacchariLB, MR-VP and MSHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
EukaryotaTuber BorchiiNoneNoneyes
EukaryotaTuber MelanosporumNoneNoneyes
EukaryotaTuber IndicumNoneNoneyes
ProkaryotaLentilactobacillus Buchnerimaize silageHS-SPME coupled with GC-TOF MSno
ProkaryotaLacticaseibacillus Paracaseimaize silageHS-SPME coupled with GC-TOF MSno
EukaryotaZygosaccharomyces RouxiiYPD mediumGC-MSno
EukaryotaSaccharomyces Cerevisiaemalt extract brothHS-SPME with GC-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
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
ProkaryotaEscherichia ColiLB 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
EukaryotaCryptococcus WieringaeYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaHanseniaspora UvarumYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaPichia KudriavzeviiYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaPichia FermentansYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaPichia KluyveriYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaPichia MembranifaciensYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaSaccharomyces ParadoxusYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaTorulaspora DelbrueckiiYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaPichia AnomalaYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaMetschnikowia PulcherrimaYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
ProkaryotaLactobacillus Plantarumchickpea milkUHPLC/MSno
EukaryotaSaccharomycopsis Vinisynthetic grape juiceHS-SPMEno
EukaryotaSaturnispora Diversasynthetic grape juiceHS-SPMEno


4-ethenyl-2-methoxyphenol

Compound Details

Synonymous names
2-Methoxy-4-vinylphenol
7786-61-0
4-vinylguaiacol
p-Vinylguaiacol
4-ETHENYL-2-METHOXYPHENOL
4-Hydroxy-3-methoxystyrene
Phenol, 4-ethenyl-2-methoxy-
o-methoxy-p-vinylphenol
para-vinylguaiacol
Guaiacol, 4-vinyl-
p-Vinyl guaiacol
4-vinyl-2-methoxyphenol
Phenol, 2-methoxy-4-vinyl-
4-Hydroxy-3-methoxyvinylbenzene
2-METHOXY-4-VINYL-PHENOL
FEMA No. 2675
3-Methoxy-4-hydroxystyrene
Varamol 106
CCRIS 548
CHEBI:42438
Vinylcatechol-O-methyl ether, P-
UNII-DA069CTH0O
EINECS 232-101-2
2M4VP
DA069CTH0O
Guaiacol, 4-vinyl
BRN 2044521
4-hydroxy-3-methoxyphenylethene
DTXSID7052529
2-(4-hydroxy-3-methoxyphenyl)ethene
2-Methoxy-4-ethenylphenol
Phenol, 2-methoxy-4-ethenyl
Phenol, 4-vinyl, 2-methoxy
CHEMBL1232595
DTXCID8031102
(4-Hydroxy-3-methoxyphenyl)ethene
3-06-00-04981 (Beilstein Handbook Reference)
4-vinyl guaiacol
EUG
Vinyl guaiacol
p-Vinyl guaicol
4-vinylguaiacole
4-Ethenylguaiacol
4-Vinyl-O-guaiacol
2-Methoxy-vinylphenol
31853-85-7
2-Metoxy-4-vinyl-phenol
bmse010071
4-ethenyl-2-methoxy-phenol
SCHEMBL54199
2-?Methoxy-?4-?vinylphenol
BCP27800
Tox21_304024
BDBM50548720
MFCD00015437
AKOS015890494
DB03514
FS-3782
HY-W019940
MCULE-4834642824
2-methoxy-4-vinylphenol (vinylguaiacol)
2-METHOXY-4-VINYLPHENOL [FHFI]
2-Methoxy-4-vinylphenol, >=98%, FG
NCGC00357234-01
Vinylguaiacol (4-vinyl-2-methoxyphenol)
BP-11167
PD006849
CAS-7786-61-0
2-Methoxy-4-vinylphenol (4-vinylguaiacol)
4-Vinyl-2-methoxyphenol (4-vinylguaiacol)
DB-003488
2-Methoxy-4-vinylphenol, analytical standard
4-Vinyl-2-methoxyphenol ( p-vinylguaiacol)
AM20041169
CS-0031749
NS00005168
C17883
EN300-1832370
A839253
Q4596898
W-104295
2-METHOXY-4-VINYLPHENOL (STABILIZED WITH TBC)
4M4
Microorganism:

Yes

IUPAC name4-ethenyl-2-methoxyphenol
SMILESCOC1=C(C=CC(=C1)C=C)O
InchiInChI=1S/C9H10O2/c1-3-7-4-5-8(10)9(6-7)11-2/h3-6,10H,1H2,2H3
FormulaC9H10O2
PubChem ID332
Molweight150.17
LogP2.4
Atoms11
Bonds2
H-bond Acceptor2
H-bond Donor1
Chemical Classificationbenzenoids alkenes alcohols aromatic compounds ethers phenols
CHEBI-ID42438
Supernatural-IDSN0456029

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaLentilactobacillus BuchneriNANASquara et al. 2022
ProkaryotaLacticaseibacillus ParacaseiNANASquara et al. 2022
EukaryotaSaccharomyces EubayanusNANAMardones et al. 2022
EukaryotaSaccharomyces EubayanusNANAUrbina et al. 2020
EukaryotaPhytophthora CinnamomiN/APhytophthora cinnamomiQiu R et al. 2014
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaLentilactobacillus Buchnerimaize silageHS-SPME coupled with GC-TOF MSno
ProkaryotaLacticaseibacillus Paracaseimaize silageHS-SPME coupled with GC-TOF MSno
EukaryotaSaccharomyces EubayanusYPD agar media (yeast extract 1%, peptone 2%, glucose 2% and agar 2%)HS‐SPME‐GC‐MSno
EukaryotaSaccharomyces Eubayanusbeer wortHS-SPME-GC-MSno
EukaryotaPhytophthora CinnamomiV8 juice agarSPME/GC-MS/MSno


2-methylphenol

Mass-Spectra

Compound Details

Synonymous names
o-cresol
2-Methylphenol
95-48-7
Orthocresol
2-hydroxytoluene
2-Cresol
Phenol, 2-methyl-
o-methylphenol
o-Cresylic acid
o-Oxytoluene
o-Toluol
1-Hydroxy-2-methylbenzene
ortho-cresol
o-Hydroxytoluene
o-Methylphenylol
o-Kresol
Cresol, ortho-
Cresol, o-
2-Hydroxy-1-methylbenzene
o-Kresol [German]
2-methyl-phenol
Cresol, o-isomer
FEMA No. 3480
1-Methyl-2-hydroxybenzene
NSC 23076
o-Cresol-d3
YW84DH5I7U
DTXSID8021808
CHEBI:28054
2-methyl phenol
MFCD00002226
NSC-23076
NSC-36809
TOLUENE,2-HYDROXY (ORTHO-CRESOL)
o-Cresol [UN2076] [Poison, Corrosive]
2-Methylphenol; o-Cresol
WLN: QR B1
DTXCID901808
hydroxy toluene
CAS-95-48-7
Orthocresol [NF]
CCRIS 646
HSDB 1813
EINECS 202-423-8
UNII-YW84DH5I7U
ortho cresol
Methyl phenol
2-methyiphenol
AI3-00137
JZ0
O-Cresol,(S)
Carvacrol derivative, 9
O-CRESOL [FHFI]
O-CRESOL [INCI]
o-Cresol, >=99%
O-CRESOL [MI]
ORTHOCRESOL [HSDB]
bmse000433
EC 202-423-8
2-Methylphenol (o-cresol)
ortho-cresol,2-methylphenol
SCHEMBL16002
MLS002454426
o-Cresol, analytical standard
BIDD:ER0677
CHEMBL46931
DTXSID00185629
DTXSID40165844
2-Hydroxytoluene; 2-Methylphenol
BDBM248166
HMS2268O24
ORTHOCRESOL [USP IMPURITY]
o-Cresol, for synthesis, 99.3%
2-Methylphenol, analytical standard
NSC23076
NSC36809
Tox21_202305
Tox21_300021
STL194295
o-Cresol, ReagentPlus(R), >=99%
AKOS000119021
MCULE-4124485112
NCGC00091534-01
NCGC00091534-02
NCGC00091534-03
NCGC00091534-04
NCGC00254140-01
NCGC00259854-01
o-Cresol, SAJ first grade, >=97.0%
SMR001252248
2-Methylphenol 100 microg/mL in Methanol
METACRESOL IMPURITY B [EP IMPURITY]
NS00003545
EN300-19429
C01542
Q312708
J-006098
J-523819
F0001-2271
Z104473822
InChI=1/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H
Microorganism:

Yes

IUPAC name2-methylphenol
SMILESCC1=CC=CC=C1O
InchiInChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3
FormulaC7H8O
PubChem ID335
Molweight108.14
LogP2
Atoms8
Bonds0
H-bond Acceptor1
H-bond Donor1
Chemical Classificationbenzenoids aromatic compounds alcohols phenols
CHEBI-ID28054
Supernatural-IDSN0317343

mVOC Specific Details

Boiling Point
DegreeReference
191 °C peer reviewed
Volatilization
The Henry's Law constant for o-cresol is 1.2X10-6 atm-cu m/mole(1). This Henry's Law constant indicates that o-cresol 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 approximately 32 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 approximately 235 days(SRC). o-Cresol's Henry's Law constant(1) indicates that volatilization from moist soil surfaces may occur(SRC). o-Cresol may volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 0.18 mm Hg at 25 °C(3).
Soil Adsorption
A Koc of 22 was measured for o-cresol in a Brookston clay loam soil(1). The log Koc of o-cresol in river sediment and coal sediment was reported as 1.7 and 1.75, respectively(2), which correspond to Koc values of 50 and 56(SRC). Based on measured Freundlich isotherms for o-cresol in five different horizon soils (organic content of 0.3 to 0.9%)(3), the Koc ranged from 36 to 240 with an average of 147(SRC). An o-cresol Koc of 246 was determined in batch experiments using a sandy soil with an organic content of 1.5%(4). According to a classification scheme(5), these Koc values indicate that o-cresol is expected to have very high to moderate mobility in soil.
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaPenicillium Roquefortin/aobtained fronm department of Biotechnology , Denmark Technical Universität at CopenhagenJelen 2003
EukaryotaPenicillium Brevicompactumcompost Fischer et al. 1999
ProkaryotaCalothrix Sp.n/aNASchulz and Dickschat 2007
EukaryotaPenicillium Communenain dry-cured meat products, cheeseSunesson et al. 1995
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaPenicillium Roqueforti wheat kernel mediumincubated at 20°C for 14 days, isolation by SPME with different fibresno
EukaryotaPenicillium Brevicompactumyest extract sucroseTenax/GC-MSno
ProkaryotaCalothrix Sp.n/an/ano
EukaryotaPenicillium CommuneMEAGC/MSno


3-methylphenol

Mass-Spectra

Compound Details

Synonymous names
m-cresol
3-methylphenol
108-39-4
Metacresol
Phenol, 3-methyl-
meta-cresol
3-cresol
3-hydroxytoluene
m-methylphenol
m-kresol
m-cresylic acid
1-hydroxy-3-methylbenzene
m-oxytoluene
m-toluol
m-Hydroxytoluene
meta-cresylic acid
1-Methyl-3-hydroxybenzene
Cresol, m-
FEMA No. 3530
hydroxy-3-methylbenzene
CRESOL, META
m-cresylic
m-Cresole
3-methyl-1-hydroxybenzene
NSC 8768
GGO4Y809LO
CHEMBL298312
DTXSID6024200
CHEBI:17231
NSC-8768
m-Cresol, 99%
TOLUENE,3-HYDROXY (META-CRESOL)
Franklin Cresolis
Metacresol (3-Methylphenol)
CRS
m-Kresol [German]
DTXCID804200
Rover's Dog Shampoo
Caswell No. 261A
meta cresol
3-methyl phenol
Cresol, m-isomer
CAS-108-39-4
CCRIS 645
HSDB 1815
Metacresol [USP:BAN]
EINECS 203-577-9
Metacresol; 3-Methylphenol; Amylmetacresol Impurity B
UNII-GGO4Y809LO
EPA Pesticide Chemical Code 022102
3methylphenol
AI3-00136
3-methyl-phenol
Cresol,m-
m-Cresol;
Celcure Dry Mix (chemicals for wood preserving)
Metacresol (USP)
METACRESOL [II]
M-CRESOL [INCI]
METACRESOL [HSDB]
bmse000350
EC 203-577-9
M-CRESOL [WHO-DD]
METACRESOL [USP-RS]
WLN: QR C1
SCHEMBL10736
m-Cresol, analytical standard
m-Cresol, >=98%, FG
SCHEMBL7410931
m-Cresol, for synthesis, 99%
m-Cresol, reagent grade, 97%
METACRESOL [EP IMPURITY]
DTXSID00165845
DTXSID10194060
METACRESOL [EP MONOGRAPH]
METACRESOL [USP IMPURITY]
NSC8768
METACRESOL [USP MONOGRAPH]
3-Methylphenol, analytical standard
Tox21_201941
Tox21_302645
2-TERT-BUTYL-5-METHYL PHENO
BDBM50008548
MFCD00002302
STL185666
AKOS000119006
AM62795
CCG-230271
DB01776
MCULE-6836106503
NCGC00159366-02
NCGC00159366-03
NCGC00159366-04
NCGC00159366-05
NCGC00159366-06
NCGC00256824-01
NCGC00259490-01
AC-14350
BS-23591
m-Cresol, SAJ first grade, >=97.0%
3-Methylphenol 100 microg/mL in Methanol
m-Cresol [UN2076] [Poison, Corrosive]
NS00010658
EN300-19428
AMYLMETACRESOL IMPURITY B [EP IMPURITY]
C01467
D04951
A801870
Q312240
J-002137
J-521679
F0001-0167
Z104473820
Metacresol, United States Pharmacopeia (USP) Reference Standard
InChI=1/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H
Microorganism:

Yes

IUPAC name3-methylphenol
SMILESCC1=CC(=CC=C1)O
InchiInChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3
FormulaC7H8O
PubChem ID342
Molweight108.14
LogP2
Atoms8
Bonds0
H-bond Acceptor1
H-bond Donor1
Chemical Classificationbenzenoids aromatic compounds alcohols phenols
CHEBI-ID17231
Supernatural-IDSN0328855

mVOC Specific Details

Boiling Point
DegreeReference
202.2 °C peer reviewed
Volatilization
The Henry's Law constant for propionaldehyde is 7.34X10-5 atm-cu m/mole(1). This Henry's Law constant indicates that propionaldehyde 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 11 hrs(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 5.8 days(SRC). Propionaldehyde is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 317 mm Hg(3).
Literature: (1) Buttery RG et al; J Agric Food Chem 17: 385-9 (1969) (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 NY, NY: Hemisphere Pub Corp (1989)
Soil Adsorption
The Koc of propionaldehyde is estimated as 50(SRC), using a log Kow of 0.59(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that propionaldehyde is expected to have very high mobility in soil.
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. 6 (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)
Vapor Pressure
PressureReference
317 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
ProkaryotaEscherichia ColiNANAHewett et al. 2020
EukaryotaTrichoderma VirideNAMoisan et al. 2021
EukaryotaAmpelomyces Sp.nanaNaznin et al. 2014
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaEscherichia ColiLBSPME/GC-MSno
EukaryotaTrichoderma Viride1/5th PDA mediumGC-MSno
EukaryotaAmpelomyces Sp.naSPME-GC/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


2-methoxyphenol

Mass-Spectra

Compound Details

Synonymous names
guaiacol
2-Methoxyphenol
90-05-1
o-Methoxyphenol
2-Hydroxyanisole
Guaiastil
Pyroguaiac acid
o-Guaiacol
o-Hydroxyanisole
Pyrocatechol monomethyl ether
Phenol, 2-methoxy-
1-Hydroxy-2-methoxybenzene
Anastil
Guaicol
Phenol, o-methoxy-
Methylcatechol
Guaicolina
Guajol
Guasol
O-Methyl catechol
Catechol monomethyl ether
Creodon
Guajakol
8021-39-4
2-Methoxy-Phenol
Methoxyphenol
Guajacol
Wood creosote
CREOSOTE, WOOD
FEMA No. 2532
Guaiacol (natural)
Pyrocatechol methyl ester
(mu)-methoxyphenol
Guaiacol [JAN]
NSC 3815
Methylcatachol
CCRIS 2943
9009-62-5
HSDB 4241
2-methoxyl-4-vinylphenol
UNII-6JKA7MAH9C
o--methoxyphenol
6JKA7MAH9C
2-methoxy phenol
NSC-3815
EINECS 201-964-7
MFCD00002185
Guaiacol (JAN)
Creodon (TN)
2-Methoxyphenol-3,4,5,6-d4,OD
CHEBI:28591
AI3-05615
Catechol mono methyl ether
2-methoxyphenol (guaiacol)
2-Methoxy-d3-phenol--d4
CHEMBL13766
DTXSID0023113
EC 201-964-7
Phenol, methoxy-
NCGC00090827-02
NCGC00090827-04
GUAIACOL (MART.)
GUAIACOL [MART.]
GUAIACOL (USP-RS)
GUAIACOL [USP-RS]
Guajakol [Czech]
DTXCID003113
GUAIACOL (EP MONOGRAPH)
GUAIACOL (USP IMPURITY)
GUAIACOL [EP MONOGRAPH]
GUAIACOL [USP IMPURITY]
ortho-Guaiacol
Catechol, Methyl
CAS-90-05-1
2-Hydroxy-Anisole
GUAIFENESIN IMPURITY A (EP IMPURITY)
GUAIFENESIN IMPURITY A [EP IMPURITY]
Guaiacol [JAN:NF]
SR-01000838056
Guaiacol (2-Methoxyphenol)
guiacol
Creasote
methoxy phenol
6-methoxyphenol
hydroxyl anisole
O-methylcatechol
o-Guiacol
orthomethoxyphenol
o-methoxy-Phenol
2-Methyloxyphenol
ortho-methoxyphenol
Guaiacol,(S)
JZ3
2-(methyloxy)phenol
O-HYDROXYANIOSOLE
GUAIACOL [FHFI]
GUAIACOL [HSDB]
GUAIACOL [MI]
GUAIACOL [VANDF]
O-METHOXY CATECHOL
DSSTox_CID_3113
bmse000436
bmse010027
GUAIACOL [WHO-DD]
Guaiacol, puriss., 99%
WLN: QR BO1
DSSTox_RID_77552
3-methoxy-4-hydroxy benzene
DSSTox_GSID_24853
SCHEMBL21626
ghl.PD_Mitscher_leg0.900
guaiacol (liquid) extra pure
Guaiacol, oxidation indicator
FEMA No 2532
MLS001055375
NSC3815
Guaiacol, natural, >=99%, FG
HMS2089D18
HMS2233P04
HMS3372N11
HMS3715E11
Pharmakon1600-01506165
BCP27082
CS-D1347
HY-N1380
STR03604
Tox21_111031
Tox21_201136
Tox21_202990
Tox21_400004
BDBM50240369
NSC760376
s3872
STL281868
AKOS000118831
CCG-214035
DB11359
MCULE-5627336368
NSC-760376
PB43791
PS-3252
Guaiacol, SAJ first grade, >=98.0%
NCGC00090827-01
NCGC00090827-03
NCGC00090827-05
NCGC00090827-06
NCGC00090827-07
NCGC00258688-01
NCGC00260535-01
AC-34997
Guaiacol, Vetec(TM) reagent grade, 98%
SMR000059155
SY048708
CAS-8021-39-4
DB-024854
M0121
NS00010812
EN300-19498
C01502
D00117
F70227
2-Methoxyphenol;o-Methoxyphenol;2-Hydroxyanisole
AB00876226-06
AB00876226_07
A843426
Q412403
Q-100002
SR-01000838056-2
SR-01000838056-3
F2173-0425
Guaiacol, European Pharmacopoeia (EP) Reference Standard
Z104474028
Guaiacol, United States Pharmacopeia (USP) Reference Standard
InChI=1/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H
Guaiacol, Pharmaceutical Secondary Standard; Certified Reference Material
Microorganism:

Yes

IUPAC name2-methoxyphenol
SMILESCOC1=CC=CC=C1O
InchiInChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3
FormulaC7H8O2
PubChem ID460
Molweight124.14
LogP1.3
Atoms9
Bonds1
H-bond Acceptor2
H-bond Donor1
Chemical Classificationalcohols aromatic compounds ethers benzenoids phenols
CHEBI-ID28591
Supernatural-IDSN0205438

mVOC Specific Details

Boiling Point
DegreeReference
203 °C peer reviewed
Volatilization
The Henry's Law constant for o-methoxyphenol is as 1.2X10-6 atm-cu m/mole(1). This Henry's Law constant indicates that o-methoxyphenol 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 34 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 251 days(SRC). o-Methoxyphenol's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). o-Methoxyphenol is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 0.103 mm Hg(3).
Literature: (1) Sagebiel JC et al; Chemosphere 25: 1763-68 (1992) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Verschueren K; Handbook of Environmental Data of Organic Chemicals. 2nd ed. New York, NY: Van Nostrand Reinhold Co., p. 435 (1983)
Soil Adsorption
A log Koc of 1.60 for o-methoxyphenol, corresponding to a Koc of 40(SRC), was experimentally determined in a Brookston clay loam soil(1). A log Koc of 1.56(2), corresponding to a Koc of 36(SRC) has also been reported. According to a classification scheme(3), these Koc values suggest that o-methoxyphenol is expected to have very high mobility in soil. The pKa of o-methoxyphenol is 9.98(4), indicating that this compound will exist primarily in the undissociated form in the environment(SRC). The adsorption of the phenol occurrs by hydrogen bonding to sites on soil surfaces; ortho-substitution generally results in decreased adsorption compared to para-substitution due to steric hindrance(1).
Literature: (1) Boyd SA; Soil Sci 134: 337-43 (1982) (2) Schuurmann G et al; Environ Sci Technol 40: 7005-11 (2006). Supporting information. Predicition of the sorption of organic compounds into soil organic matter from molecular structure. Available from, as of Dec 22, 2009: http//pub.acs.org (3) Swann RL et al; Res Rev 85: 17-28 (1983) (4) Pearce PJ, Simkins RJJ; Can J Chem 46: 241-8 (1968)
Vapor Pressure
PressureReference
0.103 mm Hg 25 deg CVerschueren, K. Handbook of Environmental Data of Organic Chemicals. 2nd ed. New York, NY: Van Nostrand Reinhold Co., 1983., p. 435
MS-Links
1D-NMR-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaBacillus VelezensisNARiu et al. 2022
ProkaryotaEscherichia ColiSwedish Institute for Communicable Disease Control (SMI), Stockholm, SwedenSousa et al. 2023
EukaryotaTuber Aestivumn/aT. melanosporum was from the cultivated truffle zones in the province and T. aestivum from the natural truffle zones in the same regionCullere et al. 2010
EukaryotaTuber Melanosporumn/aT. melanosporum was from the cultivated truffle zones in the province and T. aestivum from the natural truffle zones in the same regionCullere et al. 2010
ProkaryotaPseudomonas Simiaenarhizosphere of a soybean field in the province of Rajasthan, IndiaVaishnav et al. 2016
ProkaryotaLentilactobacillus BuchneriNANASquara et al. 2022
ProkaryotaLacticaseibacillus ParacaseiNANASquara et al. 2022
ProkaryotaBacillus AtrophaeusNANAToral et al. 2021
ProkaryotaBacillus SubtilisNANALee et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaBacillus Velezensissterile soilSPME/GC-MSno
ProkaryotaEscherichia Colirocket lysateHS-SPME/GC-MSno
EukaryotaTuber Aestivumn/aGas chromatography-olfactometry (GC-O)no
EukaryotaTuber Melanosporumn/aGas chromatography-olfactometry (GC-O)no
ProkaryotaPseudomonas SimiaeNutrient broth; King's B agarGC/MSno
ProkaryotaLentilactobacillus Buchnerimaize silageHS-SPME coupled with GC-TOF MSno
ProkaryotaLacticaseibacillus Paracaseimaize silageHS-SPME coupled with GC-TOF MSno
ProkaryotaBacillus AtrophaeusMOLPHS-SPME-GC/MSno
ProkaryotaBacillus SubtilisTryptone soy broth (TSB)HPLCno


Dibenzofuran

Compound Details

Synonymous names
dibenzofuran
Dibenzo[b,d]furan
132-64-9
diphenylene oxide
Dibenzofurans
2,2'-Biphenylene oxide
2,2'-Biphenylylene oxide
Dibenzo(b,d)furan
dibenzofurane
(1,1'-Biphenyl)-2,2'-diyl oxide
[1,1'-Biphenyl]-2,2'-diyl oxide
DTXSID2021993
CHEBI:28145
8U54U639VI
NSC-1245
Dibenzol(b,d)furan
DTXCID801993
CAS-132-64-9
CCRIS 1436
HSDB 2163
NSC 1245
EINECS 205-071-3
UNII-8U54U639VI
AI3-00039
dibenzo[bd]furan
Dibenzofuran, 98%
[1,2'-diyl oxide
DIBENZOFURAN [MI]
bmse000548
DIBENZOFURAN [HSDB]
SCHEMBL8207
CHEMBL277497
Dibenzofuran, analytical standard
NSC1245
DIBENZO (b,d) FURAN (purity)
Tox21_202116
Tox21_300052
BDBM50408362
MFCD00004968
STL185574
AKOS000120971
CS-W017802
HY-W017086
MCULE-9430669072
PS-5378
NCGC00164102-01
NCGC00164102-02
NCGC00164102-03
NCGC00254221-01
NCGC00259665-01
AC-19766
Dibenzofuran D8 10 mug/mL in Cyclohexane
DB-042123
D0147
NS00010742
EN300-18022
C07729
Q419513
Q-101160
Z57127512
Dibenzo[b,d]furan, BCR(R) certified Reference Material
8-oxatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),3,5,10,12-hexaene
8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaene
InChI=1/C12H8O/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8
1IT
Microorganism:

Yes

IUPAC namedibenzofuran
SMILESC1=CC=C2C(=C1)C3=CC=CC=C3O2
InchiInChI=1S/C12H8O/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H
FormulaC12H8O
PubChem ID568
Molweight168.19
LogP4.1
Atoms13
Bonds0
H-bond Acceptor1
H-bond Donor0
Chemical Classificationbenzenoids heterocyclic compounds benzofuran derivatives aromatic compounds ethers
CHEBI-ID28145
Supernatural-IDSN0362403

mVOC Specific Details

Boiling Point
DegreeReference
287 °C peer reviewed
Volatilization
The Henry's Law constant for dibenzofuran is estimated as 2.1X10-4 atm-cu m/mole(SRC) derived from its vapor pressure, 0.00248 mm Hg(1), and water solubility, 3.1 mg/l(2). This Henry's Law constant indicates that dibenzofuran is expected to volatilize from water surfaces(3). 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)(3) is estimated as 5 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(3) is estimated as 7 days(SRC). However, volatilization from water surfaces is expected to be attenuated by adsorption to suspended solids and sediment in the water column(SRC). The estimated volatilization half-life from a model pond is 82 days if adsorption is considered(4). Dibenzofuran's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). However, volatilization from moist soil surfaces is expected to be attenuated by adsorption to soil(SRC). Dibenzofuran is not expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(1).
Soil Adsorption
The Koc of dibenzofuran is estimated as 4,200(SRC), using a log Kow of 4.12(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that dibenzofuran is expected to have slight mobility in soil(SRC). Monitoring of dibenzofuran in contaminated groundwater beneath an abandoned creosote facility in Conroe, TX has suggested that leaching of dibenzofuran may be much more important than predicted from estimation methods, although soil from this location had a very low organic content and other co-contaminants present(4). Sorption of creosote compounds (including dibenzofuran) were measured on natural clayey till soil column(5); a Kd of 4.31 l/kg was measured for dibenzofuran (in the presence of other creosote compounds)(5).
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaEscherichia ColiNANADixon et al. 2022
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaEscherichia ColiLBTD/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


Benzene-1,4-diol

Compound Details

Synonymous names
hydroquinone
123-31-9
Benzene-1,4-diol
1,4-benzenediol
Quinol
1,4-Dihydroxybenzene
p-Benzenediol
p-Hydroquinone
p-Hydroxyphenol
4-Hydroxyphenol
p-Dihydroxybenzene
Benzoquinol
hydroquinol
Dihydroquinone
Eldoquin
p-Dioxybenzene
Solaquin forte
Eldopaque
Hydroquinole
Idrochinone
Tecquinol
Phiaquin
Benzohydroquinone
Hidroquinone
Arctuvin
Tequinol
Dihydroxybenzene
Eldopaque Forte
Eldoquin Forte
Derma-Blanch
Hydrochinon
Tenox HQ
Diak 5
Benzene, p-dihydroxy-
Hydrochinone
1,4-Dihydroxy-benzol
Artra
Usaf ek-356
1,4-Diidrobenzene
p-Dioxobenzene
1,4-Dihydroxybenzen
para-Dioxybenzene
para-Hydroquinone
NCI-C55834
Black and White Bleaching Cream
1,4-Dihydroxy-benzeen
para-Dihydroxybenzene
beta-quinol
HE 5
Pyrogentistic acid
Epiquin
Melanex
Sunvanish
Idrochinone [Italian]
p-Dihydroquinone
alpha-hydroquinone
CHEBI:17594
NSC 9247
Hydrochinon [Czech, Polish]
CCRIS 714
1,4-Dihydroxybenzen [Czech]
1,4-Diidrobenzene [Italian]
HSDB 577
DTXSID7020716
1,4-Dihydroxy-benzeen [Dutch]
1,4-Dihydroxy-benzol [German]
AI3-00072
CHEMBL537
UNII-XV74C1N1AE
NSC-9247
EINECS 204-617-8
XV74C1N1AE
UN2662
Hydroquinone (USP)
Hydroquinone [USP]
MFCD00002339
HQ
DTXCID70716
NSC9247
EC 204-617-8
Hydroquinone [UN2662] [Poison]
1,4-Dihydroxybenzene (ring-d4)
TRI-LUMA COMPONENT HYDROQUINONE
NCGC00015523-02
HYDROQUINONE COMPONENT OF TRI-LUMA
HYDROQUINONE (IARC)
HYDROQUINONE [IARC]
para-Hydroxyphenol
Quinol; 1,4-Benzenediol; 1,4-Dihydroxybenzene
HYDROQUINONE (MART.)
HYDROQUINONE [MART.]
HYDROQUINONE (USP-RS)
HYDROQUINONE [USP-RS]
quinnone
Eldopacque
p-Phenylenediol
p Benzendiol
HYDROQUINONE (USP MONOGRAPH)
HYDROQUINONE [USP MONOGRAPH]
p-Quinol
1,4-Benzoquinol
CAS-123-31-9
SMR000059154
1,4-Hydroxybenzene
SR-01000075920
BUTYLHYDROXYANISOLE IMPURITY A (EP IMPURITY)
BUTYLHYDROXYANISOLE IMPURITY A [EP IMPURITY]
4-DIHYDROXYBENZENE
hydroquinon
BQ(H)
Hydroquinoue
Balancer
MedisilkeNight
Supermax
hydroq uinone
hydroquinone gr
MiracleFade
Reduced quinone
a-Hydroquinone
Activator Light
Corrector Light
Skin Lightener
Black & White Bleaching Cream
Clear Action
Double White
Exence White
Hydroquinone gel
Idole Carrot
Movate Carrot
Movate Lemon
p-Hydroxybenzene
Scarlight Md
b-Quinol
Caro Light
Hot Movate
Idole Black
4-Benzenediol
4-hydroxyphenoxy
Hydroquinone 4%
Hydroquinone cream
Nova Complex HQ
Hydroquinone, HQ
Light The Way
.beta.-Quinol
1,4 benzenediol
Clarite 4
Hydro-Q
Obagi-C
Seequin 2
Seequin 4
Active 4
Hydroquinone,(S)
p-dihydroxy benzene
PLQ
Artra (Salt/Mix)
HQLA
HYDROP
I-max Lightening 5
PIONA
.alpha.-Hydroquinone
Skin lightening Cream
African Formula Black
NeovaComplex HQ Plus
phenol derivative, 4
Skin Beautifying Milk
African Formula Carrot
Essential Fade Complex
Clear-N-Smooth PLUS
4-hydroxyphenyl alcohol
NU-DERM BLENDER
NU-DERM CLEAR
Skin Lightening Complex
Spectrum_001757
SYMBA Skin Lightening
4e3h
Image Md Lightening Rx
BRIGHTENLIGHTENING
HYDROQUINONE 6%
HYDROQUINONE 8%
SpecPlus_000769
1,4-Dihydrobenzoquinone
Clear-N-Smooth Ultimate
Clear-N-Smooth SuperMax
Clear-N-Smooth UltraMax
ELDOQUIN (TN)
EB5 Age Spot Treatment
Gold Cosmetics Adi Clear
hydroquinone for synthesis
Hydroquinone Time Release
Rejuvaderm Medispa Fading
Spectrum2_001672
Spectrum3_000656
Spectrum4_000633
Spectrum5_001430
HYDROQUINONE [MI]
Lopac-H-9003
HYDROQUINONE 8%.
WLN: QR DQ
bmse000293
Dark Spot Lightening Cream
Epitope ID:116206
Sh18
HYDROQUINONE [HSDB]
HYDROQUINONE [INCI]
Skin LighteningRodan Fields
PLUS Skin lightening Cream
Gold Cosmetics Bleach Cream
Vividly Brilliant Perfecting
HYDROQUINONE [VANDF]
1,4-Dihydroxybenzene Quinol
Lopac0_000577
SCHEMBL15516
BSPBio_002291
KBioGR_001246
KBioSS_002237
1,4-Dihydroxybenzene, XIII
MLS000069815
MLS001074911
Pure Valley Miracle Age Spot
BIDD:ER0340
DivK1c_006865
HYDROQUINONE [WHO-DD]
Hydroquinone, LR, >=99%
SPECTRUM1504237
Clear-N-Smooth Super-Ultimate
Hydrochinon(CZECH, POLISH)
SPBio_001883
Precious Beauty Skin Lightening
Body Fade CremeMaximum Strength
PLEXADERM Dark Spot Fade Gel
ULTIMATE Skin lightening Cream
BDBM26190
Hydroquinone, puriss., 99.0%
KBio1_001809
KBio2_002237
KBio2_004805
KBio2_007373
KBio3_001511
Benzene-1,4-diol (Hydroquinone)
Gold Cosmetics Bleach Cream Forte
HQ Plus Brightening CreamVI Derm
DTXSID001316808
HMS1922H15
HMS2093E08
HMS3261D16
HYDROQUINONE [ORANGE BOOK]
OLIVIA QUIDO BLEMISH ERASER
Pharmakon1600-01504237
Ageless Total Skin Bleaching Serum
DermisaSkin Fade Vitamin C infused
Gold Cosmetics Bleach Cream Silver
Divine Derrier Skin Bleaching cream
Dr. Lightening Ultra-Potent Facial
HY-B0951
Obagi-C Rx system C-Therapy Night
Tox21_110169
Tox21_202345
Tox21_300015
Tox21_500577
141010 HYDROQUINONE 4%
141011 HYDROQUINONE 6%
141030 HYDROQUINONE 8%
141055 HYDROQUINONE 6%
141067 HYDROQUINONE 8%
CCG-39082
MD Acne Medicated Dark Spot Remover
NSC758707
Olivia Quido Skincare Blemish Eraser
s4580
STK397446
AKOS000119003
Obagi C Rx System C Clarifying Serum
Teatrical Pro-Aclarant Skin Lightening
Tox21_110169_1
AM10548
DB09526
LP00577
MCULE-3953269041
NSC-758707
RP10102
SDCCGSBI-0050559.P003
UN 2662
Hydroquinone, ReagentPlus(R), >=99%
Hydroquinone, USP, 99.0-100.5%
NCGC00015523-01
NCGC00015523-03
NCGC00015523-04
NCGC00015523-05
NCGC00015523-06
NCGC00015523-07
NCGC00015523-08
NCGC00015523-09
NCGC00015523-10
NCGC00015523-11
NCGC00015523-12
NCGC00015523-13
NCGC00015523-19
NCGC00090880-01
NCGC00090880-02
NCGC00090880-03
NCGC00090880-04
NCGC00090880-05
NCGC00254037-01
NCGC00259894-01
NCGC00261262-01
BP-21160
DA-33570
Dr. Throwers Skin Lightening Moisturizing
Hydroquinone, ReagentPlus(R), >=99.5%
SBI-0050559.P002
Hydroquinone, SAJ first grade, >=99.0%
NU-DERM CLEARSkin Bleaching and Corrector
EU-0100577
H0186
Hydroquinone, SAJ special grade, >=99.0%
MEDITOWELILLUMINATING SKIN BRIGHTENING
NS00004421
NU-DERM BLENDERSkin Lightener and Blending
EN300-18053
Hydroquinone, meets USP testing specifications
Advanced Dual Complex FadeMaximum Strength Plus
C00530
D00073
H 9003
AB00053361_08
Q419164
ZO Skin Health Pigment Control Creme Hydroquinone
J-004910
J-521469
SR-01000075920-1
SR-01000075920-4
Q27102742
Z57127551
094CADDB-59BF-4EDF-B278-59791B203EA2
F1908-0167
Hydroquinone, certified reference material, TraceCERT(R)
OBAGI-C Rx system C-CLARIFYING SERUM NORMAL TO oily
ZO Skin Health Pigment Control Program Plus Hydroquinone
CONDITION AND ENHANCE BLENDERSkin Lightener and Blending
CONDITION AND ENHANCE CLEARSkin Bleaching and Corrector
ZO Skin Health Pigment Control Plus Blending Creme Hydroquinone
ELASTIDERM DECOLLETAGE SKIN LIGHTENING COMPLEXChest and Neck
Hydroquinone, United States Pharmacopeia (USP) Reference Standard
InChI=1/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8
Obagi-C Rx system C-Therapy NightSkin Lightening with Vitamins C and E
Hydroquinone, Pharmaceutical Secondary Standard; Certified Reference Material
ZO MEDICAL MELAMIN-C Skin Bleaching and Correcting with Vitamin C Hydroquinone
ZO Skin Health Pigment Control plus Brightening Creme Hydroquinone plus Vitamin C
3225-30-7
OBAGI-C Rx system C-CLARIFYING SERUM NORMAL TO oilySKIN LIGHTENING SERUM WITH VITAMIN C
Microorganism:

Yes

IUPAC namebenzene-1,4-diol
SMILESC1=CC(=CC=C1O)O
InchiInChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H
FormulaC6H6O2
PubChem ID785
Molweight110.11
LogP0.6
Atoms8
Bonds0
H-bond Acceptor2
H-bond Donor2
Chemical Classificationaromatic compounds phenols diols benzenoids
CHEBI-ID17594
Supernatural-IDSN0306140

mVOC Specific Details

Boiling Point
DegreeReference
285 °C peer reviewed
Volatilization
The Henry's Law constant for hydroquinone is estimated as 4.7X10-11 atm-cu m/mole(SRC) derived from its vapor pressure, 2.4X10-5 mm Hg(1), and water solubility, 7.2X10+4 mg/L(2). This Henry's Law constant indicates that hydroquinone is expected to be essentially nonvolatile from water and moist soil surfaces(3). Hydroquinone is not expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(1).
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of hydroquinone is estimated as 240(SRC). According to a classification scheme(2), this estimated Koc value suggests that hydroquinone is expected to have moderate mobility in soil. Hydroquinone can exhibit chemisorption to transition metal-containing particulate matter via reaction with the copper oxide/silca surfaces present(3).
Massbank-Links

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


N-phenylacetamide

Compound Details

Synonymous names
acetanilide
N-Phenylacetamide
103-84-4
Acetamidobenzene
Antifebrin
Acetanilid
Acetanil
Acetylaniline
N-Acetylaniline
Acetamide, N-phenyl-
Phenalgene
Acetic acid anilide
Acetylaminobenzene
Acetoanilide
Phenalgin
Aniline, N-acetyl-
Benzenamine, N-acetyl-
USAF EK-3
N-acetylarylamine
NSC 7636
N-Acetylaminobenzene
Acetanilidum
Antifebrinum
Caswell No. 003E
AN [Analgesic]
Acetic acid amide, N-phenyl-
Ethananilide
CCRIS 4452
Acetanilide (Antifebrin)
HSDB 2665
NSC-7636
EINECS 203-150-7
UNII-SP86R356CC
MFCD00008674
N-Phenyl-acetamide
SP86R356CC
DTXSID2022543
CHEBI:28884
AI3-01045
Acetanilide (Acetylaniline)
NSC-203231
DTXCID602543
NSC7636
AN (Analgesic)
N-Phenylacetamide;N-Phenylacetamide
Acetamide, N-(phenyl-13C6)-
NCGC00091326-01
ACETANILIDE MELTING POINT STANDARD
ACETANILIDE (MART.)
ACETANILIDE [MART.]
ACETANILIDE (USP-RS)
ACETANILIDE [USP-RS]
N-Phenylacetamide (Acetanilide)
N-phenylethanamide
Acetanilide [NF]
CAS-103-84-4
SMR001306799
PARACETAMOL IMPURITY D (EP IMPURITY)
PARACETAMOL IMPURITY D [EP IMPURITY]
PhNHAc
N-phenyl acetamide
Acetanilide, 99%
Spectrum_000178
AZOBENZENE_met003
ACETANILIDE [MI]
Spectrum2_001434
Spectrum3_000935
Spectrum4_001034
Spectrum5_000989
ACETANILID [INCI]
ACETANILIDE [HSDB]
WLN: 1VMR
ACETANILIDE [VANDF]
ACETANILIDUM [HPUS]
SCHEMBL24681
ACETANILIDE [WHO-DD]
KBioGR_001587
KBioSS_000658
MLS002207284
MLS002415707
DivK1c_000073
SPECTRUM1501173
SPBio_001568
CHEMBL269644
SCHEMBL14255226
Acetanilide, LR, >=98.5%
HMS500D15
KBio1_000073
KBio2_000658
KBio2_003226
KBio2_005794
KBio3_001970
purified by sublimation, 99.8%
NINDS_000073
ACETIC ACID,AMIDE,N-PHENYL
BCPP000440
HMS1921N07
HMS2092J11
HMS2234E18
HMS3374L04
HMS3651D07
Pharmakon1600-01501173
BCP02363
Tox21_111113
Tox21_200925
CCG-38984
NSC757879
s2538
STK046402
AKOS000121114
Tox21_111113_1
ACETIC ACID, AMIDE, N-PHENYL-
BCP9000226
MCULE-1268638727
NSC-757879
Acetanilide, NIST(R) SRM(R) 141d
IDI1_000073
NCGC00091326-02
NCGC00091326-03
NCGC00091326-04
NCGC00091326-06
NCGC00258479-01
AS-13389
SBI-0051673.P002
CS-0010112
NS00003596
SW220057-1
EN300-26568
C07565
D72485
AB00052235_07
AB00052235_08
Acetanilide, purified by sublimation, >=99.9%
Acetanilide, puriss. p.a., >=99.5% (CHN)
AH-034/32461060
Q421761
SR-05000001777
Q-200578
SR-05000001777-1
BRD-K11094367-001-04-4
Z27782600
F0808-0907
Acetanilide, zone-refined, purified by sublimation, >=99.95%
Acetanilide Melting Point Standard, United States Pharmacopeia (USP) Reference Standard
InChI=1/C8H9NO/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10
Acetanilide melting point standard, Pharmaceutical Secondary Standard; Certified Reference Material
Microorganism:

Yes

IUPAC nameN-phenylacetamide
SMILESCC(=O)NC1=CC=CC=C1
InchiInChI=1S/C8H9NO/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10)
FormulaC8H9NO
PubChem ID904
Molweight135.16
LogP1.2
Atoms10
Bonds1
H-bond Acceptor1
H-bond Donor1
Chemical Classificationaromatic compounds amides benzenoids nitrogen compounds
CHEBI-ID28884
Supernatural-IDSN0099470

mVOC Specific Details

Boiling Point
DegreeReference
304 °C peer reviewed
Volatilization
The Henry's Law constant for acetanilide is estimated as 6.2X10-9 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This value indicates that acetanilide will be essentially nonvolatile from water surfaces(2,SRC). Acetanilide's Henry's Law constant(1,SRC) indicates that volatilization from moist soil surfaces may not occur(SRC). The potential for volatilization of acetanilide from dry soil surfaces may not exist(SRC) based on the extrapolated vapor pressure of 1.2X10-3 mm Hg(3,SRC).
Soil Adsorption
The Koc of acetanilide is estimated as approximately 38(SRC), using an experimental log Kow of 1.16(1,SRC) and a regression-derived equation(2,SRC). A Koc of 27 was experimentally determined for acetanilide, using silt loam and sandy loam, with % organic matter ranging from 1.09-5.92 (Kom was converted to Koc by multiplying by 1.724), and pH ranging from 5.9-7.5(4). According to a recommended classification scheme(3), the estimated and measured Koc values suggest that acetanilide has very high mobility in soil(SRC).
Massbank-Links
Massbank Spectrum MSBNK-BAFG-CSL2311095708
Massbank Spectrum MSBNK-BAFG-CSL2311095709
Massbank Spectrum MSBNK-BAFG-CSL2311095710
Massbank Spectrum MSBNK-BAFG-CSL2311095711
Massbank Spectrum MSBNK-BAFG-CSL2311095712
Massbank Spectrum MSBNK-BAFG-CSL2311095713
Massbank Spectrum MSBNK-BAFG-CSL2311095714
Massbank Spectrum MSBNK-BAFG-CSL2311095715
Massbank Spectrum MSBNK-BAFG-CSL2311095716
Massbank Spectrum MSBNK-BAFG-CSL2311095717
Massbank Spectrum MSBNK-BAFG-CSL2311095718
Massbank Spectrum MSBNK-BAFG-CSL2311095719
Massbank Spectrum MSBNK-BAFG-CSL2311095720
Massbank Spectrum MSBNK-BAFG-CSL2311095721
Massbank Spectrum MSBNK-BAFG-CSL2311095722
Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP010523
Massbank Spectrum MSBNK-Keio_Univ-KO000195
Massbank Spectrum MSBNK-Keio_Univ-KO000196
Massbank Spectrum MSBNK-Keio_Univ-KO000197
Massbank Spectrum MSBNK-Keio_Univ-KO000198
Massbank Spectrum MSBNK-Keio_Univ-KO000199
Massbank Spectrum MSBNK-Keio_Univ-KO002293
Massbank Spectrum MSBNK-Keio_Univ-KO002294
Massbank Spectrum MSBNK-Keio_Univ-KO002295
Massbank Spectrum MSBNK-Keio_Univ-KO002296
Massbank Spectrum MSBNK-Keio_Univ-KO002297

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaBacillus Subtilisantifungal activity against Alternaria solaniisolate from rhizosphere of potato in Shandong and Hebei Province in ChinaZhang et al. 2020
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaBacillus SubtilisLB mediaHS-SPME/GC-MSyes


Naphthalene

Mass-Spectra

Compound Details

Synonymous names
naphthalene
91-20-3
Naphthalin
Albocarbon
Tar camphor
White tar
Naphthene
Naphthaline
Camphor tar
Moth balls
Moth flakes
naphtalene
Dezodorator
Naftalen
Mighty 150
Naphthalinum
RCRA waste number U165
Mighty RD1
naftaleno
naftalina
naphtaline
naphthalen
napthalene
Naphtalinum
Mothballs
Caswell No. 587
NCI-C52904
Naphthalene, pure
NSC 37565
CCRIS 1838
HSDB 184
Naphtalene [ISO:French]
EINECS 202-049-5
NSC-37565
EPA Pesticide Chemical Code 055801
UNII-2166IN72UN
DTXSID8020913
CHEBI:16482
AI3-00278
2166IN72UN
Naphthalene-1,2,3,4-13C4
CHEMBL16293
DTXCID00913
EC 202-049-5
NSC37565
Naphthalene, 99%
MFCD00001742
NCGC00090793-02
287399-39-7
Naphtalene (ISO:French)
NAPHTHALENE (IARC)
NAPHTHALENE [IARC]
NAPHTHALENE (MART.)
NAPHTHALENE [MART.]
Naftalen [Polish]
NAPHTHALENE (USP-RS)
NAPHTHALENE [USP-RS]
68412-25-9
Naphthalene, analytical standard
Naphthalene [BSI:ISO]
C10H8
CAS-91-20-3
Naphthalene, molten
Naphthalene (molten)
UN1334
UN2304
RCRA waste no. U165
NAPHTHALENE (1,2,3,4,5,6,7,8-D8)
Naphthalene, crude or refined
2-naphthalen
1-Naphthalene
2-Naphthalene
Na-Cemmix
Naphthalene,(S)
Naphthalene, 98%
1,4-naphthalenediyl
NAPHTHALENE [MI]
NAPHTHALENE [ISO]
NAPHTHALENE [HSDB]
NAPHTHALENE, REFINED
NAPHTHALINUM [HPUS]
NAPHTHALENE [WHO-DD]
MLS001055498
WLN: L66J
BIDD:ER0665
DTXSID201315549
HMS3039N15
AMY22299
Tox21_111023
Tox21_202004
Tox21_300008
BDBM50159249
Naphthalene, for synthesis, 98.5%
STL282720
AKOS000119977
USEPA/OPP Pesticide Code 055801
MCULE-8231589350
Naphthalene 100 microg/mL in Methanol
UN 1334
UN 2304
Naphthalene 10 microg/mL in Cyclohexane
NCGC00090793-01
NCGC00090793-03
NCGC00090793-04
NCGC00090793-05
NCGC00254058-01
NCGC00259553-01
BS-22320
Naphthalene 10 microg/mL in Acetonitrile
SMR000677944
Naphthalene 100 microg/mL in Acetonitrile
Naphthalene, SAJ first grade, >=98.0%
DB-361346
N0004
N0885
NS00008377
EN300-21626
C00829
D97670
Naphthalene, suitable for scintillation, >=99%
L001166
Naphthalene, molten [UN2304] [Flammable solid]
Q179724
SR-01000854997
Melting point standard 79-81C, analytical standard
SR-01000854997-2
F0001-2217
Naphthalene, certified reference material, TraceCERT(R)
Z104506008
Naphthalene, crude or refined [UN1334] [Flammable solid]
Naphthalene, United States Pharmacopeia (USP) Reference Standard
InChI=1/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8
Naphthalene, Pharmaceutical Secondary Standard; Certified Reference Material
25135-16-4
31807-65-5
72931-45-4
Microorganism:

Yes

IUPAC namenaphthalene
SMILESC1=CC=C2C=CC=CC2=C1
InchiInChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H
FormulaC10H8
PubChem ID931
Molweight128.17
LogP3.3
Atoms10
Bonds0
H-bond Acceptor0
H-bond Donor0
Chemical Classificationaromatic compounds benzenoids
CHEBI-ID16482
Supernatural-IDSN0369332

mVOC Specific Details

Boiling Point
DegreeReference
217.9 NA peer reviewed
Volatilization
The Henry's Law constant for naphthalene is 4.4X10-4 atm-cu m/mole(1). This Henry's Law constant indicates that naphthalene 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 6 hours(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 5 days(SRC). In laboratory experiments conducted at room temperature, the volatilization half-life of naphthalene was shown to range from 0.17 hours (depth of water 7.2 cm) to 11.55 hours (depth of water 8.5 cm)(3). Naphthalene's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). The estimated volatilization half-life for naphthalene from soil is 1.1 days, and 14 days when incorporated at a depth of 1 cm and 10 cm, respectively(4).
Literature: (1) Shiu WY, Mackay D; J Chem Eng Data 42: 951-953 (1997) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Smith JH et al; Chemosphere 10: 281-289 (1981) (4) Jury WA et al; J Environ Qual 13: 573-579 (1984)
Soil Adsorption
The mean Koc value of naphthalene in 17 soils throughout the US was 871(1). The Koc of naphthalene in 5 different soils from Japan ranged from 440-830(2). In a long term field experiment in Uppsala, Sweden, soils were treated with 7 types of amendments and 1 untreated plot, Koc values were 112-680 for naphthalene(3). In a contaminated soil collected from a railway station in Spain, naphthalene had a log Koc of 3.97(4). The mean Koc value of naphthalene in sediment samples from 2 ponds and 1 river from north Georgia, US was 1,300(5). The log Koc value in sediment was 2.84(6). In 76 sediment samples from 7 sites in New York and 1 in North Carolina, naphthalene had log Koc values of 2.45-5.59(7). According to a classification scheme(8), these Koc values suggest that naphthalene is expected to have high to no mobility in soil(SRC).
Literature: (1) Karickoff SW; Chemosphere 10: 833-846 (1981) (2) Kishi H et al; Chemosphere 21: 975-89 (1990) (3) Novoszad M et al; Chemosphere 59: 639-47 (2005) (4) ter Laak TL et al; Environ Sci Technol 40:2184-90 (2006) (5) Karickoff SW et al; Wat Res 13: 241-248 (1979) (6) Beckles DM et al; Environ Toxicol Chem 26: 878-83 (2007) (7) Hawthorne SB et al; Environ Toxicol Chem 25: 2901-11 (2006) (8) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
0.085 mm Hg at 25 deg CAmbrose D et al; J Chem Soc Trans 71: 35-41 (1975)
MS-Links
1D-NMR-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaEscherichia ColiNANADixon et al. 2022
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
EukaryotaFusarium Graminearumn/aNABusko et al. 2014
ProkaryotaPseudomonas Syringaenaphyllosphere of field-grown potato plantsHunziker et al. 2015
EukaryotaMuscodor Vitigenusliana, Amazon, south PeruDaisy et al. 2002
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaEscherichia ColiLBTD/GC-MSno
EukaryotaTuber Aestivumn/an/ano
EukaryotaTuber Melanosporumn/an/ano
EukaryotaFusarium Graminearumyeast extract sucrose agarSPME/GC-MSno
ProkaryotaPseudomonas SyringaeLB mediumGC/MSyes
EukaryotaMuscodor Vitigenuspotato dextrose agarSPME, GCMSyes