Results for:
chemical Classification: phenols

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


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


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


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


Compound Details

Synonymous names
phenol
108-95-2
carbolic acid
Hydroxybenzene
Phenic acid
Oxybenzene
Benzenol
Phenylic acid
Phenylic alcohol
Monophenol
Phenyl hydrate
Phenyl hydroxide
PhOH
Monohydroxybenzene
Paoscle
Phenole
Izal
Phenyl alcohol
Phenol alcohol
Acide carbolique
Phenol, liquefied
Fenolo
Carbolsaure
Phenosmolin
Fenol
Liquid phenol
Phenol, pure
Benzene, hydroxy-
Rcra waste number U188
Liquefied phenol
Liquified Phenol
Carbolicum acidum
Fenolo [Italian]
NCI-C50124
Phenole [German]
Campho-Phenique Gel
phenylalcohol
UN 2312 (molten)
Phenol [JAN]
UN 1671 (solid)
Phenic
Carbolsaure [German]
Caswell No. 649
Campho-Phenique Liquid
Phenol, molten
2-allphenol
Baker's P & S liquid & Ointment
Fenol [Dutch, Polish]
NSC 36808
Phenol, liquified
Baker's P and S Liquid and Ointment
Monohydroxy benzene
Acide carbolique [French]
CCRIS 504
Campho-Phenique Cold Sore Gel
Carbolsaeure
FEMA No. 3223
Karbolsaeure
HSDB 113
Phenoxy
acide phenique
DTXSID5021124
Phenic alcohol
Phenol,liquified
Synthetic phenol
Phenol, dimer
AI3-01814
RCRA waste no. U188
EINECS 203-632-7
UNII-339NCG44TV
MFCD00002143
NSC-36808
UN1671
UN2312
UN2821
EPA Pesticide Chemical Code 064001
339NCG44TV
CHEBI:15882
Phenol [USP:JAN]
ENT-1814
27073-41-2
CHEMBL14060
DTXCID501124
EC 203-632-7
NSC36808
Phenol, Glass Distilled Under Argon
65996-83-0
Phenol, solid [UN1671] [Poison]
Phenol (USP:JAN)
Phenol, molten [UN2312] [Poison]
NCGC00091454-04
Fenosmoline
Fenosmolin
PHENOL (IARC)
PHENOL [IARC]
PHENOL (USP-RS)
PHENOL [USP-RS]
PHENOL (II)
PHENOL [II]
PHENOL (MART.)
PHENOL [MART.]
Phenol, >=99.0%
17442-59-0
PHENOL (EP MONOGRAPH)
PHENOL [EP MONOGRAPH]
PHENOL (USP MONOGRAPH)
PHENOL [USP MONOGRAPH]
Phen-2,4,6-d3-ol-d
Carbol
hydroxy benzene
Phenol 100 microg/mL in Methanol
Phenol, liquid
Phenol, solid
Baker's p and s
Phenol, sulfurated
CAS-108-95-2
METACRESOL IMPURITY A (EP IMPURITY)
METACRESOL IMPURITY A [EP IMPURITY]
(14C)Phenol
HEXYLRESORCINOL IMPURITY A (EP IMPURITY)
HEXYLRESORCINOL IMPURITY A [EP IMPURITY]
PHENOL (2,3,4,5,6-D5)
arenols
Benzophenol
Karbolsaure
Phylorinol
Ulcerease
Hydroxy-benzene
Phenol liquid
Phenol molten
Fungus Fighte
Phenol synthetic
Pandy's reagent
Cepastat lozenges
Fortinia ID
Phenol, labeled with carbon-14
Acidum Carbolicum
Phenol (liquid)
2-phenyl alcohol
Sore ThroatCherry
Phenol, synthetic
Phenol, ultrapure
ABC Sore Throat
HEB Sore Throat
Phenol ACS grade
RugbyCherry Flavor
Sore ThroatMenthol
Sore Throat Spray
Meijer Sore Throat
Sore Throat Cherry
Sore Throat Relief
Liquefied phenol BP
Paoscle (TN)
Topcare Sore Throat
Carbolic acid liquid
Phenol (TN)
Phenol,(S)
TopCareCherry Flavor
Phenol, ACS reagent
PUBLIX Sore Throat
Carbolic acid, liquid
CepastatExtra Strength
Walgreens Sore Throat
63496-48-0
Sore ThroatReadyInCase
Vortex Moisturizer Oral
1ai7
1li2
4i7l
Liquefied phenol (TN)
DRx Choice Sore Throat
PHENOL [VANDF]
Wild Horse 777 Oral
PHENOL [FHFI]
PHENOL [HSDB]
PHENOL [INCI]
Sore Throat ReliefCherry
Castellani Paint 1.5%
Phenol (JP17/USP)
PHENOL [WHO-DD]
Phenol, detached crystals
Pain RelievingPetro Carbo
PHENOL [MI]
Phenol, >=99%
Sore Throat ReliefMenthol
WLN: QR
Good Neighbor Sore Throat
Liquefied phenol (JP17)
bmse000290
bmse010026
C6H5OH
Fenol(DUTCH, POLISH)
NICE SORE THROAT Cherry
PHENOL, 80% in ethanol
Phenol, LR, >=99%
HEB Sore ThroatCherry Flavor
MLS001065591
Phenol (CGA 73330)
Phenol, for molecular biology
BIDD:ER0293
Phenol for disinfection (TN)
ABC Sore ThroatMenthol Flavor
HEB Sore ThroatMenthol Flavor
NICE SORE THROAT Spearmint
Phenol, natural, 97%, FG
CHLORASEPTIC SORE THROAT
Chloraseptic Sore Throat Cherry
Chloraseptic Sore Throat Citrus
Cuticura pain relieving ointment
Sore Throat ReliefCherry Flavor
CARBOLICUM ACIDUM [HPUS]
DTXSID9075294
Phenol, AR, >=99.5%
PHENOL,LIQUIFIED [VANDF]
BDBM26187
CHEBI:33853
Phenol for disinfection (JP17)
Topcare Sore ThroatMenthol Flavor
3f39
Phenol 10 microg/mL in Methanol
PUBLIX Sore ThroatMenthol Flavor
Walgreens Sore ThroatCherry Flavor
phenol 0.6% anesthetic oral rinse
Tox21_113463
Tox21_201639
Tox21_300042
DRx Choice Sore ThroatMenthol Flavor
Phenol 5000 microg/mL in Methanol
STL194294
AKOS000119025
Eos Medicated Pain Relieving Lip Balm
Tox21_113463_1
DB03255
Good Neighbor Sore ThroatCherry Flavor
MCULE-9943948107
NA 2821
Phenol, BioXtra, >=99.5% (GC)
Phenol, SAJ first grade, >=98.0%
UN 1671
UN 2312
UN 2821
USEPA/OPP Pesticide Code: 064001
NCGC00091454-01
NCGC00091454-02
NCGC00091454-03
NCGC00091454-05
NCGC00091454-06
NCGC00091454-07
NCGC00254019-01
NCGC00259188-01
Phenol, JIS special grade, >=99.0%
61788-41-8
73607-76-8
AM802906
BP-30160
METHYL SALICYLATE IMPURITY B [EP]
SMR000568492
Phenol 1000 microg/mL in Dichloromethane
Phenol, PESTANAL(R), analytical standard
Liquified Phenol (contains 7-10 % water)
NS00010045
P1610
P2771
EN300-19432
C00146
D00033
Phenol, unstabilized, ReagentPlus(R), >=99%
SALICYLIC ACID IMPURITY C [EP IMPURITY]
Phenol, p.a., ACS reagent, 99.5-100.5%
PUBLIX Sore Throat Fast Relief Oral Anesthetic
Q130336
CVS Health Sore Throat Fast Relief Oral Anesthetic
J-610001
Phenol, for molecular biology, ~90% (T), liquid
A13-01814
F1908-0106
Phenol, unstabilized, purified by redistillation, >=99%
Z104473830
InChI=1/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7
Phenol, BioUltra, for molecular biology, >=99.5% (GC)
Phenol, United States Pharmacopeia (USP) Reference Standard
Liquified Phenol, meets USP testing specifications, >=89.0%
Phenol, BioUltra, for molecular biology, TE-saturated, ~73% (T)
phenol;phenol [jan];phenol, pure;phenol phenol [jan] phenol, pure
Phenol, puriss. p.a., ACS reagent, reag. Ph. Eur., 99.0-100.5%
Phenol, contains hypophosphorous as stabilizer, loose crystals, ACS reagent, >=99.0%
Phenol, puriss., meets analytical specification of Ph. Eur., BP, USP, 99.5-100.5% (GC)
Phenol, puriss., meets analytical specification of Ph. Eur., BP, USP, >=99.5% (GC), crystalline (detached)
Microorganism:

Yes

IUPAC namephenol
SMILESC1=CC=C(C=C1)O
InchiInChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H
FormulaC6H6O
PubChem ID996
Molweight94.11
LogP1.5
Atoms7
Bonds0
H-bond Acceptor1
H-bond Donor1
Chemical Classificationaromatic compounds phenols benzenoids
CHEBI-ID15882
Supernatural-IDSN0154453

mVOC Specific Details

Boiling Point
DegreeReference
181.75 °C peer reviewed
Volatilization
The Henry's Law constant for phenol is 3.33X10-7 atm-cu m/mol at 25 deg C(1). This Henry's Law constant indicates that phenol is expected to be essentially nonvolatile from water surfaces(2). Phenols's Henry's Law constant indicates that volatilization from moist soil surfaces in not expected to occur(SRC). Phenol is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 0.35 mm Hg(3).
Literature: (1) Gaffney JS et al; Environ Sci Technol 21: 519-23 (1987))(2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Bingham E et al, eds; Patty's Toxicology. 5th ed. NY, NY: John Wiley & Sons Inc. 4: 383 (2001)
Soil Adsorption
Phenol is reported to have low adsorptivity to clay soils and silt loam(1) and no adsorption to aquifer material(3) and montmorillonite and kaolinite clays(8). The Koc for phenol to a Batcombe silt loam soil (pH 6.7, organic carbon 2.51%) was 30(6). It was 16 for a Brookstone clay loam (pH 5.7, organic matter 5.1%) and varied with pH and iron content of the soil(7). The Freundlich K and (1/N) for phenol in Captina (pH 5.7, 1.1 % organic matter) and Palouse silt loam (pH 5.7, 3.6% organic matter) soils were 0.58 (1.15) and 0.81 (1.00)(2); the Koc values for these soils are 91 and 39(SRC). Based on the reported Koc values, phenol would be expected to generally exhibit very high mobility in soil, based on a classification scheme(4). In a study of the adsorption of phenol onto siltstone associated with a Wyoming coal deposit suitable for in situ gasification, the pH of the solution was the major controlling factor with adsorption occurring at pH's below the pKa of phenol and no adsorption occurring at pH's above the pKa(5). The log of the Freundlich K value was approximately -4(5). Therefore, phenol may be transported by groundwater near in situ coal gasification sites due to the elevated pH's at these sites after gasification(5). The pKa of phenol is 9.99(9), indicating that it will be partially dissociated at the upper end of environmental pH range and its mobility may be pH dependent(SRC). In general, anions generally do not adsorb to organic carbon and clay as strongly as their neutral counterparts(10).
Literature: (1) Artiola-Fortuny J, Fuller WH; Soil Sci 133: 18-26 (1982) (2) Scott HD et al; J Environ Qual 12: 91-5 (1983) (3) Ehrlich GG et al; Groundwater 20: 703-10 (1982) (4) Swann RL et al; Res Rev 85: 17-28 (1983) (5) Laquer FC, Manahan SE; Chemosphere 16: 1431-45 (1987) (6) Briggs GG; J Agric Food Chem 29: 1050-9 (1981) (7) Boyd SA et al; Appl Environ Microbiol 46: 50-4 (1983) (8) Luh MD, Baker RA; pp. 534-42 in Proc 25th Ind Waste Conf Purdue Univ (1970) (9) Lide DR, ed; CRC Handbook of Chemistry and Physics. 81st Ed. Boca Raton, FL: CRC Press LLC, p. 5-89 (2000) (10) 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
0.35 mm Hg @ 25 deg CJones AH; J Chem Eng Data 5: 196-200 (1960)
MS-Links
1D-NMR-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaBurkholderia CepaciaNANADryahina et al. 2016
ProkaryotaPseudomonas AeruginosaNANADryahina et al. 2016
ProkaryotaStaphylococcus AureusNANADryahina et al. 2016
ProkaryotaStenotrophomonas MaltophiliaNANADryahina et al. 2016
ProkaryotaEscherichia ColiNANADixon et al. 2022
ProkaryotaEnterobacter CloacaeNANAJünger et al. 2012
ProkaryotaEscherichia ColiNANAJünger et al. 2012
ProkaryotaSerratia MarcescensNANAJünger et al. 2012
ProkaryotaStaphylococcus AureusLeibnitz Institute DSMZ-German Collection of Microorganisms and Cell Cultures GmbHFitzgerald et al. 2020
ProkaryotaPseudomonas AeruginosaLeibnitz Institute DSMZ-German Collection of Microorganisms and Cell Cultures GmbHFitzgerald et al. 2020
EukaryotaChaetomium IndicumNAMoisan et al. 2021
EukaryotaTrichoderma VirideNAMoisan et al. 2021
ProkaryotaPseudomonas Protegensinhibite the growth of Heterobasidion abietinum 10 and several fungi of different species (Basidiomycete, Ascomycete, Oomycota, Zygomycota)NAPrigigallo et al. 2021
ProkaryotaBacillus Subtilispromote biomass production of Arabidopsis thalianarhizosphere of Haloxylon ammodendronHe et al. 2023
ProkaryotaKlebsiella Pneumoniaen/aNASchulz and Dickschat 2007
ProkaryotaCitrobacter Freundiin/aNASchulz and Dickschat 2007
ProkaryotaCytophaga-Flavobacteria-Bacteroides Groupn/aNASchulz and Dickschat 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
ProkaryotaStenotrophomonas MaltophiliaReduction 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
EukaryotaTuber Aestivumn/aAgricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).Diaz et al. 2003
ProkaryotaChromobacterium Violaceumn/aNABlom et al. 2011
ProkaryotaPandoraea Norimbergensisn/aNABlom et al. 2011
ProkaryotaBurkholderia Gladiolin/aNABlom et al. 2011
ProkaryotaBurkholderia Tropican/aNABlom et al. 2011
ProkaryotaLentilactobacillus BuchneriNANASquara et al. 2022
ProkaryotaLacticaseibacillus ParacaseiNANASquara et al. 2022
EukaryotaZygosaccharomyces RouxiiNANAPei et al. 2022
ProkaryotaSerratia Sp.NANAAlmeida et al. 2022
EukaryotaAureobasidium PullulansNANAMozūraitis et al. 2022
EukaryotaCryptococcus WieringaeNANAMozūraitis et al. 2022
EukaryotaHanseniaspora UvarumNANAMozūraitis et al. 2022
EukaryotaPichia KudriavzeviiNANAMozūraitis et al. 2022
EukaryotaPichia FermentansNANAMozūraitis et al. 2022
EukaryotaPichia 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
ProkaryotaBacillus AtrophaeusNANAToral et al. 2021
ProkaryotaLactobacillus PlantarumNANAZhang et al. 2022
EukaryotaWickerhamomyces AnomalusNANAShi et al. 2022
ProkaryotaBacillus SubtilisNANALee et al. 2023
Bacillus ThuringiensisKoilybayeva et al. 2023
Bacillus ToyonensisKoilybayeva et al. 2023
Bacillus AcidiproducensKoilybayeva et al. 2023
Bacillus CereusKoilybayeva et al. 2023
Bacillus SafensisKoilybayeva et al. 2023
Citrobacter FreundiiTallon et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaBurkholderia CepaciaMHBSIFT-MSno
ProkaryotaBurkholderia CepaciaBHISIFT-MSno
ProkaryotaPseudomonas AeruginosaNBSIFT-MSno
ProkaryotaPseudomonas AeruginosaMHBSIFT-MSno
ProkaryotaPseudomonas AeruginosaBHISIFT-MSno
ProkaryotaStaphylococcus AureusMHBSIFT-MSno
ProkaryotaStaphylococcus AureusBHISIFT-MSno
ProkaryotaStaphylococcus AureusNBSIFT-MSno
ProkaryotaStenotrophomonas MaltophiliaBHISIFT-MSno
ProkaryotaStenotrophomonas MaltophiliaNBSIFT-MSno
ProkaryotaStenotrophomonas MaltophiliaMHBSIFT-MSno
ProkaryotaEscherichia ColiLBTD/GC-MSno
ProkaryotaEnterobacter CloacaeColumbia sheep bloodTD/GC-MS and MCC-IMSno
ProkaryotaEscherichia ColiColumbia sheep bloodTD/GC-MS and MCC-IMSno
ProkaryotaSerratia MarcescensColumbia sheep bloodTD/GC-MS and MCC-IMSno
ProkaryotaStaphylococcus AureusTSB mediaHS-SPME/GC-MSno
ProkaryotaPseudomonas AeruginosaTSB mediaHS-SPME/GC-MSno
EukaryotaChaetomium Indicum1/5th PDA mediumGC-MSno
EukaryotaTrichoderma Viride1/5th PDA mediumGC-MSno
ProkaryotaPseudomonas ProtegensLB agar/PD agarGC-MSyes
ProkaryotaBacillus Subtilis1/2 MS mediaSPME/GC-MSno
ProkaryotaKlebsiella Pneumoniaen/an/ano
ProkaryotaCitrobacter Freundiin/an/ano
ProkaryotaCytophaga-Flavobacteria-Bacteroides Groupn/an/ano
ProkaryotaBacillus Simplexn/an/ano
ProkaryotaBacillus Subtilisn/an/ano
ProkaryotaBacillus Weihenstephanensisn/an/ano
ProkaryotaMicrobacterium Oxydansn/an/ano
ProkaryotaStenotrophomonas Maltophilian/an/ano
ProkaryotaStreptomyces Lateritiusn/an/ano
ProkaryotaSerratia Marcescensn/an/ano
ProkaryotaCytophaga-Flavobacterium-Bacteroidesn/an/ano
EukaryotaTuber Aestivumn/an/ano
ProkaryotaChromobacterium ViolaceumLBHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaPandoraea NorimbergensisLBHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia GladioliMR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia TropicaMR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaLentilactobacillus Buchnerimaize silageHS-SPME coupled with GC-TOF MSno
ProkaryotaLacticaseibacillus Paracaseimaize silageHS-SPME coupled with GC-TOF MSno
EukaryotaZygosaccharomyces RouxiiYPD mediumGC-MSno
ProkaryotaSerratia Sp.LB broth supplemented with cryoprotectant solution (25 g L−1 gelatin, 50 g L−1 lactose, 10 g L−1 peptone, and 250 g L−1 glycerol)SPME with gas chromatograph (Agilent 7890A, Agilent Technologies) connected to a mass spectrometer (Pegasus® HT TOFMS, LECO Corporation)no
EukaryotaAureobasidium PullulansYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaCryptococcus WieringaeYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaHanseniaspora UvarumYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaPichia KudriavzeviiYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaPichia FermentansYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaPichia 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
ProkaryotaBacillus AtrophaeusMOLPHS-SPME-GC/MSno
ProkaryotaLactobacillus Plantarumchickpea milkUHPLC/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
Bacillus Thuringiensisbacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)GC–MSno
Bacillus Toyonensisbacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)GC–MSno
Bacillus Acidiproducensbacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)GC–MSno
Bacillus Cereusbacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)GC–MSno
Bacillus Safensisbacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)GC–MSno
Citrobacter Freundiitryptone soya broth (TSB) mediaSPME/GC/MSno


Benzene-1,2,3-triol

Mass-Spectra

Compound Details

Synonymous names
pyrogallol
benzene-1,2,3-triol
87-66-1
1,2,3-trihydroxybenzene
pyrogallic acid
1,2,3-benzenetriol
fourrine PG
Fouramine Brown AP
fourrine 85
Pyro
Piral
C.I. Oxidation Base 32
fouramine base ap
C.I. 76515
1,2,3-Trihydroxybenzen
CI Oxidation Base 32
Benzene, 1,2,3-trihydroxy-
NSC 5035
2,3-Dihydroxyphenol
CCRIS 1940
HSDB 794
NSC-5035
EINECS 201-762-9
UNII-01Y4A2QXY0
BRN 0907431
01Y4A2QXY0
CI 76515
DTXSID6025983
CHEBI:16164
AI3-00709
1,2,3-Trihydroxybenzen [Czech]
1,2,3-TRIHYDROXY-BENZENE
benzene-1,2-3-triol
CHEMBL307145
DTXCID905983
4-06-00-07327 (Beilstein Handbook Reference)
Benzene-1,2,3-triol (Pyrogallol)
MFCD00002192
NCGC00091507-01
PYROGALLOL (MART.)
PYROGALLOL [MART.]
1,2,3-Trihydroxybenzen (CZECH)
acid, Pyrogallic
CAS-87-66-1
Pyrogallol [NF]
PYG
PYROGALLOL, ACS
Pyrogallic
Pyrogallol;
trihydroxybenzene
1,3-Benzenetriol
Pyrogallol, 98%
PYROP
Pyrogallol ACS grade
1,3-Trihydroxybenzen
Pyrogallic Acid,(S)
1,3-Trihydroxybenzene
PYROGALLOL [MI]
Pyrogallol, ACS reagent
PYROGALLOL [HSDB]
PYROGALLOL [INCI]
Benzene,2,3-trihydroxy-
WLN: QR BQ CQ
PYROGALLOL [VANDF]
SCHEMBL3532
PYROGALLOL [WHO-DD]
C.I. Oxidation Base 32
MLS001066376
Pyrogallol, analytical standard
1,2,3-Trihydroxybenzene, XIV
Pyrogallol, >=98% (HPLC)
Pyrogallol, p.a., ACS reagent
NSC5035
BCP15871
HY-N1579
Pyrogallol, ACS reagent, >=99%
STR08708
Tox21_111143
Tox21_202373
BBL011607
BDBM50031472
Pyrogallol, Vetec(TM) reagent grade
s3885
STL163335
AKOS000120163
AM10660
CCG-266100
CS-W019928
MCULE-6282052463
1,2,3-Benzenetriol (ACD/Name 4.0)
NCGC00091507-02
NCGC00091507-03
NCGC00259922-01
Pyrogallol, purum, >=98.0% (HPLC)
AC-11384
BP-12538
DA-40956
GMN
Pyrogallol, SAJ first grade, >=98.0%
SMR000471842
Pyrogallol, JIS special grade, >=99.0%
NS00014915
P0570
EN300-18055
A15863
C01108
AB-131/40221933
Q388692
W-104009
Z57127553
2,3-Dihydroxyphenol; Benzene-1,2,3-triol; NSC 5035
F0001-2163
InChI=1/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9
30813-84-4
Microorganism:

No

IUPAC namebenzene-1,2,3-triol
SMILESC1=CC(=C(C(=C1)O)O)O
InchiInChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H
FormulaC6H6O3
PubChem ID1057
Molweight126.11
LogP0.5
Atoms9
Bonds0
H-bond Acceptor3
H-bond Donor3
Chemical Classificationbenzenoids acids phenols aromatic compounds
CHEBI-ID16164
Supernatural-IDSN0417113

mVOC Specific Details

Boiling Point
DegreeReference
309 °C peer reviewed
Volatilization
The Henry's Law constant for pyrogallic acid is estimated as 1.57X10-10 atm-cu m/mole(SRC) derived from its vapor pressure, 4.79X10-4 mm Hg(1), and water solubility, 5.07X10+5 mg/L(2). This Henry's Law constant indicates that the neutral species of pyrogallic acid is expected to be essentially nonvolatile from water surfaces(3). The pKa of pyrogallic acid is 9.01(4), indicating that this compound will partially exist in the anion form in the environment, and anions do not volatilize(SRC). Pyrogallic acid is not expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(1).
Literature: (1) Yaws CL; Handbook of Vapor Pressure. Vol 3: C8-C28 Compounds. Houston, TX: Gulf Pub Co (1994) (2) Yalkowsky SH, He Y, eds; Handbook of aqueous solubility data. Boca Raton, FL: CRC Press p. 260 (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) Kortum G et al; Dissociation Constants of Organic Acids in Aqueous Solution. International Union of Pure and Applied Chemistry. London: Butterworth (1961)
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of pyrogallic acid can be estimated to be 320(SRC). According to a classification scheme(2), this estimated Koc value suggests that pyrogallic acid is expected to have moderate mobility in soil. The pKa of pyrogallic acid is 9.01(3), indicating that this compound will partially exist in the anion form in the environment and anions do not adsorb more strongly to soils containing organic carbon and clay than their neutral counterparts(4).
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.0. Jan, 2009. Available from, as of April 12, 2010: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (2) Swann RL et al; Res Rev 85: 17-28 (1983) (3) Kortum G et al; Dissociation Constants of Organic Acids in Aqueous Solution. International Union of Pure and Applied Chemistry. London: Butterworth (1961) (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
4.79X10-4 mm Hg at 25 deg C /extrapolated/Yaws CL; Handbook of Vapor Pressure. Volume 2 - C5 to C7 Compounds. Gulf Publishing Co: Houston, TX (1994A)
MS-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaAgaricus BisporusnaKoreaKim et al. 2008
EukaryotaFlammulina VelutipesnaKoreaKim et al. 2008
EukaryotaAgaricus BlazeinaKoreaKim et al. 2008
EukaryotaSparassis CrispanaKoreaKim et al. 2008
EukaryotaGanoderma LucidumnaKoreaKim et al. 2008
EukaryotaPhellinus LinteusnaKoreaKim et al. 2008
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaAgaricus BisporusnaHPLCyes
EukaryotaFlammulina VelutipesnaHPLCyes
EukaryotaAgaricus BlazeinaHPLCyes
EukaryotaSparassis CrispanaHPLCyes
EukaryotaGanoderma LucidumnaHPLCyes
EukaryotaPhellinus LinteusnaHPLCyes


4-hydroxy-3-methoxybenzaldehyde

Mass-Spectra

Compound Details

Synonymous names
vanillin
4-Hydroxy-3-methoxybenzaldehyde
121-33-5
Vanillaldehyde
Vanillic aldehyde
p-Vanillin
Lioxin
Vanilline
Vanilla
3-Methoxy-4-hydroxybenzaldehyde
4-Hydroxy-m-anisaldehyde
2-Methoxy-4-formylphenol
Zimco
Benzaldehyde, 4-hydroxy-3-methoxy-
p-Hydroxy-m-methoxybenzaldehyde
4-Hydroxy-3-methoxy-benzaldehyde
Methylprotocatechuic aldehyde
4-Formyl-2-methoxyphenol
Vanilin
Vanillin (natural)
4-Hydroxy-5-methoxybenzaldehyde
m-Anisaldehyde, 4-hydroxy-
Protocatechualdehyde, methyl-
FEMA No. 3107
vaniline
Rhovanil
Protocatechualdehyde 3-methyl ether
Vanillin (NF)
NSC 15351
m-Methoxy-p-hydroxybenzaldehyde
CCRIS 2687
Vanillin Melting Point Standard
HSDB 1027
Vanillin, natural
EINECS 204-465-2
NSC-15351
NSC-48383
Vanillin [NF]
NSC-403658
UNII-CHI530446X
BRN 0472792
Vanillin (Standard)
CHEBI:18346
4-hydroxy-3-methoxy-benzyldehyde
AI3-00093
NPLC-0145
CHI530446X
MFCD00006942
CHEMBL13883
DTXSID0021969
VANILLIN (METHOXY-13C)
EC 204-465-2
H-0264
4-08-00-01763 (Beilstein Handbook Reference)
NSC15351
4-HYDROXY,3-METHOXY-BENZALDEHYDE
NCGC00091645-03
4-hydroxy-3-methoxybenzaldehyde (vanillin)
VANILLIN (II)
VANILLIN [II]
VANILLIN (MART.)
VANILLIN [MART.]
WLN: VHR DQ CO1
Vanillin [USAN]
DTXCID301969
VANILLIN (EP MONOGRAPH)
VANILLIN [EP MONOGRAPH]
Vanillinum
Oleoresin vanilla
Vanilla oleoresin
CAS-121-33-5
3-methoxy-4-hydroxy-benzaldehyde
oleo-Resins vanilla
V55
Vanillin sodium salt
VANILLIN [FHFI]
VANILLIN [HSDB]
VANILLIN [INCI]
FEMA Number 3107
oleo-Resins vanilla-bean
VANILLIN [FCC]
4-Hydroxy-3-methoxybenzaldehyde(Vanilline)
VANILLIN [MI]
VANILLIN [VANDF]
methyl-Protocatechualdehyde
bmse000343
bmse000597
bmse010006
Methylprotcatechuic aldehyde
VANILLIN [USP-RS]
VANILLIN [WHO-DD]
SCHEMBL1213
MLS002303069
BIDD:ER0330
Vanillin, puriss., 99.5%
GTPL6412
SGCUT00016
4-hydroxy 3-methoxybenzaldehyde
METHYLPROTOCATECHUALDEHYDE
FEMA 3107
HY-N0098R
Vanilla oleoresin (vanilla SPP)
3-methoxy-4-hydroxy benzaldehyde
4-hydroxy-3-methoxy benzaldehyde
VANILLIN, NATURAL [FHFI]
3-methoxy-4-hydroxy benzoaldehyde
Vanillin, ReagentPlus(R), 99%
4-hydroxy-3-(methoxy)benzaldehyde
HMS3651D20
HMS3885K07
Vanillin, >=97%, FCC, FG
4-hydoxy-3-(methyloxy)benzaldehyde
BCP29943
HY-N0098
NSC48383
STR01001
to_000089
Tox21_113534
Tox21_201925
Tox21_300352
4-hydoxy-3-(methyloxy)benz aldehyde
BBL011956
BDBM50177405
MFCD08702848
NSC403658
s3071
STK199262
AKOS000118929
Tox21_113534_1
CCG-266230
CS-W020052
MCULE-1294709490
Vanillin, tested according to Ph.Eur.
NCGC00091645-01
NCGC00091645-02
NCGC00091645-04
NCGC00091645-05
NCGC00091645-07
NCGC00254468-01
NCGC00259474-01
Vanillin, natural, >=97%, FCC, FG
AC-10370
BP-10602
NCI60_001085
SMR000156285
SY224451
Vanillin 1000 microg/mL in Acetonitrile
Vanillin, JIS special grade, >=98.0%
Vanillin, Vetec(TM) reagent grade, 98%
3-Methoxy-4-hydroxybenzaldehyde (vanillin)
DB-003805
AM20060497
CS-0694801
H0264
NS00009754
SW219190-1
V0080
EN300-18281
vanillin (3-methoxy-4-hydroxy- benzaldehyde)
A19444
C00755
D00091
Q33495
4-Hydroxy-3-methoxybenzaldehyde inclusion complex
Vanillin (83 degrees C) Melting Point Standard
4-hydroxy-3-methoxy-Benzaldehyde-5-chlorovanillin
4-hydroxy-3-methoxybenzaldehyde (ACD/Name 4.0)
AC-907/21098004
Q-100102
Vanillin, TraceCERT(R), certified reference material
Z57772449
F2190-0587
Vanillin, European Pharmacopoeia (EP) Reference Standard
1-(AMINOMETHYL)-CYCLOPROPANECARBOXYLICACIDETHYLESTER
Mettler-Toledo Calibration substance ME 51143093, Vanillin
Vanillin, United States Pharmacopeia (USP) Reference Standard
NSC 15351;NSC-15351; NSC15351 pound>>4-Hydroxy-3-methoxybenzaldehyde
Vanillin, Pharmaceutical Secondary Standard; Certified Reference Material
InChI=1/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H
Vanillin Melting Point Standard, United States Pharmacopeia (USP) Reference Standard
Mettler-Toledo Calibration substance ME 51143093, Vanillin, traceable to primary standards (LGC)
Vanillin melting point standard, Pharmaceutical Secondary Standard; Certified Reference Material
Microorganism:

No

IUPAC name4-hydroxy-3-methoxybenzaldehyde
SMILESCOC1=C(C=CC(=C1)C=O)O
InchiInChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3
FormulaC8H8O3
PubChem ID1183
Molweight152.15
LogP1.2
Atoms11
Bonds2
H-bond Acceptor3
H-bond Donor1
Chemical Classificationbenzenoids phenols ethers aldehydes aromatic compounds
CHEBI-ID18346
Supernatural-IDSN0237324

mVOC Specific Details

Boiling Point
DegreeReference
285 °C peer reviewed
Volatilization
The Henry's Law constant for vanillin for the neutral species is estimated as 2.1X10-9 atm-cu m/mole(SRC) derived from its vapor pressure, 1.18X10-4 mm Hg(1), and water solubility, 1.102X10+4 mg/L(2). This Henry's Law constant indicates that vanillin is expected to be essentially nonvolatile from water surfaces(3). Vanillin is not expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(1).
Literature: (1) Yaws CL; Handbook of Vapor Pressure. Vol 3: C8-C28 Compounds. Houston, TX: Gulf Pub Co (1994) (2) Yalkowsky SH et al; Handbook of Aqueous Solubility Data. 2nd ed. Boca Raton, FL: CRC Press p. 480 (2010) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990)
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of vanillin can be estimated to be 10(SRC). According to a classification scheme(2), this estimated Koc value suggests that vanillin is expected to have very high mobility in soil. The pKa of vanillin is 7.4(3), indicating that this compound will partially exist in anion form in the environment and anions generally do not adsorb more strongly to soils containing organic carbon and clay than their neutral counterparts(4).
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of June 16, 2015: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (2) Swann RL et al; Res Rev 85: 17-28 (1983) (3) Serjeant EP, Dempsey B; Ionisation constants of organic acids in aqueous solution. IUPAC Chem Data Ser No.23. New York, NY: Pergamon pp. 989 (1979) (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
1.18X10-4 mm Hg at 25 deg CYaws CL; Handbook of Vapor Pressure. Vol 3: C8-C28 Compounds. Houston, TX: Gulf Pub Co (1994)
MS-Links
1D-NMR-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaInonotus ObliquusnaKoreaKim et al. 2008
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaInonotus ObliquusnaHPLCyes


4-nonylphenol

Compound Details

Synonymous names
4-nonylphenol
4-n-Nonylphenol
104-40-5
p-Nonylphenol
4-nonyl phenol
para-Nonylphenol
Phenol, 4-nonyl-
p-n-Nonylphenol
Phenol, p-nonyl-
para Nonyl phenol
p -n -Nonylphenol
4-Nonyl-Phenol
4-n-Nonyl phenol
DTXSID5033836
CHEBI:34440
MFCD00002396
68081-86-7
4-NP
DTXCID001857
4-tert-nonylphenol
CAS-104-40-5
CCRIS 1251
HSDB 5359
EINECS 203-199-4
UNII-I03GBV4WEL
BRN 2047450
nonyl-phenol
p-nonyl phenol
p-nonyl-phenol
Para-nonyl phenol
4-Nonylphenol, tech.
Spectrum_001973
SpecPlus_000624
P-NONYLPHENOL (ENDOCRINE DISRUPTER)
Spectrum2_001832
Spectrum3_000872
Spectrum4_000712
Spectrum5_002066
4-n-Nonylphenol, 85%
4-n-Nonylphenol, 98%
I03GBV4WEL
BIDD:PXR0002
SCHEMBL15887
BSPBio_002543
KBioGR_001263
KBioSS_002539
SPECTRUM330085
3-06-00-02067 (Beilstein Handbook Reference)
BIDD:ER0006
DivK1c_006720
SPBio_001903
CHEMBL153062
KBio1_001664
KBio2_002530
KBio2_005098
KBio2_007666
KBio3_002043
4-Nonylphenol, analytical standard
Tox21_201241
Tox21_303647
BDBM50410532
CCG-39613
LMPK15010001
STL453644
AKOS015888197
MCULE-5930378829
NCGC00090918-01
NCGC00090918-02
NCGC00090918-03
NCGC00090918-05
NCGC00090918-06
NCGC00090918-07
NCGC00090918-08
NCGC00257420-01
NCGC00258793-01
PD002549
NS00010283
4-n-Nonylphenol 10 microg/mL in Acetonitrile
4-n-Nonylphenol 10 microg/mL in Cyclohexane
4-n-Nonylphenol 100 microg/mL in Cyclohexane
4-Nonylphenol, PESTANAL(R), analytical standard
SR-05000002459
J-001167
Q4545806
SR-05000002459-1
4-Nonylphenol, certified reference material, TraceCERT(R)
Microorganism:

Yes

IUPAC name4-nonylphenol
SMILESCCCCCCCCCC1=CC=C(C=C1)O
InchiInChI=1S/C15H24O/c1-2-3-4-5-6-7-8-9-14-10-12-15(16)13-11-14/h10-13,16H,2-9H2,1H3
FormulaC15H24O
PubChem ID1752
Molweight220.35
LogP5.9
Atoms16
Bonds8
H-bond Acceptor1
H-bond Donor1
Chemical Classificationbenzenoids alkylphenols phenols aromatic compounds
CHEBI-ID34440
Supernatural-IDSN0144836

mVOC Specific Details

Boiling Point
DegreeReference
317 °C peer reviewed
Volatilization
The Henry's Law constant for p-nonylphenol is estimated as 3.4X10-5 atm-cu m/mole(SRC) from its experimental values for vapor pressure, 8.175X10-4 mm Hg(1), and water solubility, 7 mg/l(2). This value indicates that p-nonylphenol will volatilize from water surfaces(3,SRC). 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) is estimated as approximately 1.8 days(3,SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec) is estimated as approximately 18 days(3,SRC). The volatilization half-life from a model pond (2 meters deep) can be estimated to be about 19.6 days if the effect of adsorption to sediment is ignored(4,SRC); when the effect of maximum adsorption is considered, the half-life increases to 5.8 years(4,SRC).
Literature: (1) Bidelman TF, Renberg L; Chemosphere 14: 1475-81 (1985) (2) Yalkowsky SH, Dannenfelser RM; Aquasol Database of Aqueous Solubility. Version 5 (1992) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (4) USEPA; EXAMS II Computer Simulation (1987)
Soil Adsorption
The Koc of p-nonylphenol is estimated as approximately 32400(SRC), using an experimental log Kow of 5.76(1) and a regression-derived equation(2,SRC). According to a recommended classification scheme(3), this estimated Koc value suggests that p-nonylphenol will be immobile in soil(SRC).
Literature: (1) Itokawa H et al; Chem Pharm Bull 37: 1619-21 (1989) (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)
Vapor Pressure
PressureReference
Vapor pressure = 0.109 Pa at 25 deg CBidleman TF, Renberg L; Chemosphere 14: 1475-81 (1985)
MS-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaPseudomonas Putidanablack pepper rootSheoran et al. 2015
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaPseudomonas PutidaLuria Bertani AgarSolvent extraction with dichloro methane, GC/MSno


2,5-ditert-butylbenzene-1,4-diol

Compound Details

Synonymous names
2,5-Di-tert-butylhydroquinone
88-58-4
2,5-Di-tert-butylbenzene-1,4-diol
DTBHQ
Dibug
Di-t-butylhydroquinone
Dybug
Santovar O
2,5-Di-tert-butylquinol
2,5-Di-t-butylhydroquinone
bhq
Naugard 451
Nonflex Alba
Antage DBH
1,4-Benzenediol, 2,5-bis(1,1-dimethylethyl)-
di-tert-butylhydroquinone
Nocrac NS 7
2,5-Di-tert-butyl-1,4-hydroquinone
1,4-Dihydroxy-2,5-di-tert-butylbenzene
2,5-Di-tert-butyl-1,4-benzenediol
2,5-DITERT-BUTYLBENZENE-1,4-DIOL
2,5-Di-tert-butyl-1,4-benzohydroquinone
NSC 11
NSC-11
HYDROQUINONE, 2,5-DI-tert-BUTYL-
2,5-Bis(1,1-dimethylethyl)-1,4-benzenediol
MFCD00008825
2,5-di-tert-butyl hydroquinone
DTXSID8041248
CHEBI:41094
26XK13B61B
2,5-Di-tert-butylhydroquinone (DBHQ)
Hydroquinone,5-di-tert-butyl-
1, 2,5-bis(1,1-dimethylethyl)-
CCRIS 5218
WLN: L6V DVJ BX1&1&1 EX1&1&1
Hydrpquinone, 2,5-di-tert-butyl-
EINECS 201-841-8
BRN 2049542
UNII-26XK13B61B
AI3-16630
2agv
Eastman DTBHQ
Tocris-1236
Cambridge id 5105618
NSC11
Oprea1_534698
SCHEMBL38604
2,5-di-tertbutylhydroquinone
BSPBio_001029
CBDivE_001992
KBioGR_000369
KBioSS_000369
2,5-di-t-butyl hydroquinone
MLS001066345
2,5-DI-(TERT-BUTYL)-1,4,BENZOHYDROQUINONE
2,5-ditert-butyl hydroquinone
2,5-TBHQ
CHEMBL480626
2,5-di-tert-butyl-hydroquinone
DTXCID6021248
KBio2_000369
KBio2_002937
KBio2_005505
KBio3_000717
KBio3_000718
2,5-di-tert--butyl-hydroquinone
NSC9886
2,5-Di-(tert-butyl)hydroquinone
BDBM176764
Bio1_000419
Bio1_000908
Bio1_001397
Bio2_000345
Bio2_000825
HMS1362C11
HMS1792C11
HMS1990C11
HMS3267F19
HMS3403C11
HMS3412A14
HMS3676A14
AMY21868
NSC-9886
Tox21_300385
CA-420
HSCI1_000289
s3628
DI-T-BUTYLHYDROQUINONE [INCI]
2,5-di-tert--butylbenzene-1,4-diol
2,5-Di-tert-butylhydroquinone, 99%
AKOS003627062
2,5-Ditert-butyl-1,4-benzenediol #
AC-2488
CCG-266736
CS-W013115
DB04638
HY-W012399
MCULE-4467634712
PS-7822
CAS-88-58-4
IDI1_002100
BUTYLHYDROQUINONE, 2,5-DI-TERT-
NCGC00025066-01
NCGC00025066-02
NCGC00025066-03
NCGC00025066-04
NCGC00254338-01
CAS# 88-58-4
SMR000135117
DB-057086
D0940
NS00013645
EN300-213340
US9688816, 7
A842719
SR-01000597417
Q-200201
SR-01000597417-1
BRD-K95603879-001-03-4
BRD-K95603879-001-06-7
Q27095374
Z1741982433
Dibutylhydroquinone; BHQ; 2,5-Ditertiary butyl hydroquinone
InChI=1/C14H22O2/c1-13(2,3)9-7-12(16)10(8-11(9)15)14(4,5)6/h7-8,15-16H,1-6H
Microorganism:

Yes

IUPAC name2,5-ditert-butylbenzene-1,4-diol
SMILESCC(C)(C)C1=CC(=C(C=C1O)C(C)(C)C)O
InchiInChI=1S/C14H22O2/c1-13(2,3)9-7-12(16)10(8-11(9)15)14(4,5)6/h7-8,15-16H,1-6H3
FormulaC14H22O2
PubChem ID2374
Molweight222.32
LogP4.6
Atoms16
Bonds2
H-bond Acceptor2
H-bond Donor2
Chemical Classificationaromatic compounds phenols diols benzenoids
CHEBI-ID41094
Supernatural-IDSN0179605

mVOC Specific Details

Massbank-Links

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


4-methylphenol

Compound Details

Synonymous names
4-methylphenol
P-CRESOL
106-44-5
4-Cresol
4-Hydroxytoluene
p-Methylphenol
para-Cresol
Phenol, 4-methyl-
p-Hydroxytoluene
p-Tolyl alcohol
p-Kresol
p-Oxytoluene
p-Toluol
p-Cresylic acid
1-Hydroxy-4-methylbenzene
Paracresol
p-Methylhydroxybenzene
1-Methyl-4-hydroxybenzene
Paramethyl phenol
para-Cresylic acid
4-methyl phenol
Cresol, para-
Cresol, p-
p-Kresol [German]
Cresol, p-isomer
FEMA No. 2337
CRESOL, PARA
p-Methyl phenol
4-methyl-phenol
4-methylphenol (p-cresol)
NSC 3696
MFCD00002376
1MXY2UM8NV
CHEMBL16645
DTXSID7021869
CHEBI:17847
NSC-3696
NCGC00091519-04
TOLUENE,4-HYDROXY (PARA-CRESOL)
p-Cresol [UN2076] [Poison, Corrosive]
DSSTox_CID_1869
DTXCID101869
CAS-106-44-5
CCRIS 647
HSDB 1814
EINECS 203-398-6
UNII-1MXY2UM8NV
para cresol
p-Cresylate
p-methyl-phenol
AI3-00150
?p-Cresol
Cresol,p-
Phenol, 4-methyI
p-Cresol, 99%
Spectrum_000850
p-Cresol, High Purity
P-CRESOL [FHFI]
P-CRESOL [HSDB]
P-CRESOL [INCI]
Spectrum2_000765
Spectrum4_001740
Spectrum5_000540
P-CRESOL [MI]
SCHEMBL375
bmse000458
EC 203-398-6
DSSTox_RID_77380
DSSTox_RID_77554
NCIOpen2_001516
WLN: QR D1
DSSTox_GSID_24364
DSSTox_GSID_24858
KBioGR_002160
KBioSS_001330
p-Cresol, analytical standard
BIDD:ER0010
DivK1c_000381
SPECTRUM1500209
p-Cresol, >=99%, FG
SPBio_000810
SCHEMBL7812506
SGCUT00097
HMS501D03
KBio1_000381
KBio2_001330
KBio2_003898
KBio2_006466
DTXSID30236875
DTXSID40185628
NSC3696
PARACRESOL [USP IMPURITY]
NINDS_000381
HMS1920A16
HMS2091I04
Pharmakon1600-01500209
p-Cresol, for synthesis, 98.0%
4-Methylphenol, analytical standard
NSC95259
to_000033
Tox21_113240
Tox21_113445
Tox21_200402
Tox21_201115
Tox21_300029
BDBM50008543
CCG-38990
NSC-95259
NSC756709
STL183323
AKOS000119005
Tox21_113445_1
DB01688
MCULE-2287247927
IDI1_000381
NCGC00013272-01
NCGC00091519-01
NCGC00091519-02
NCGC00091519-03
NCGC00091519-05
NCGC00091519-06
NCGC00091519-07
NCGC00091519-09
NCGC00253980-01
NCGC00257956-01
NCGC00258667-01
4-Methylphenol 10 microg/mL in Methanol
PS-11958
CAS-1319-77-3
p-Cresol, JIS special grade, >=99.0%
SBI-0051322.P003
METACRESOL IMPURITY C [EP IMPURITY]
NS00008242
4-Methylphenol 100 microg/mL in Cyclohexane
EN300-19427
p-Cresol, puriss. p.a., >=99.0% (GC)
AMYLMETACRESOL IMPURITY D [EP IMPURITY]
C01468
AB00051955_02
Q312251
SR-05000002037
J-001591
J-515803
SR-05000002037-1
F1908-0066
Z104473818
InChI=1/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H
2876-02-0
Microorganism:

Yes

IUPAC name4-methylphenol
SMILESCC1=CC=C(C=C1)O
InchiInChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3
FormulaC7H8O
PubChem ID2879
Molweight108.14
LogP1.9
Atoms8
Bonds0
H-bond Acceptor1
H-bond Donor1
Chemical Classificationbenzenoids aromatic compounds phenols alkylphenols
CHEBI-ID17847
Supernatural-IDSN0156844

mVOC Specific Details

Boiling Point
DegreeReference
201.9 °C peer reviewed
Volatilization
The Henry's Law constant for p-cresol is 1.0X10-6 atm-cu m/mole(1). This Henry's Law constant indicates that p-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 38 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 281 days(SRC). p-Cresol's Henry's Law constant(1) indicates that volatilization from moist soil surfaces may occur(SRC). p-Cresol may volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 0.11 mm Hg at 25 °C(3).
Soil Adsorption
A Koc of 49 was measured for o-cresol in a Brookston clay loam soil using OECD Guideline 106(1). Based on measured Freundlich isotherms for p-cresol in five different horizon soils (organic content of 0.3 to 0.9%)(2), the Koc ranged from 27 to 251 with an average of 173(SRC). Other reported Koc values include a Koc of 500 in soil and 645 in a sediment(3). According to a classification scheme(4), these Koc values indicate that p-cresol is expected to have very high to moderate mobility in soil.
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaPseudomonas AeruginosaNANAZhu et al. 2010
ProkaryotaStaphylococcus AureusNANAZhu et al. 2010
ProkaryotaEscherichia ColiNANADevaraj et al. 2018
ProkaryotaShigella SonneiChina Center of Industrial Culture collectionWang et al. 2018
ProkaryotaClostridium Difficileoutbreak 2006 UKRees et al. 2016
EukaryotaPhoma Sp.nanaNaznin et al. 2014
EukaryotaTuber Aestivumn/aT. melanosporum was from the cultivated truffle zones in the province and T. aestivum from the natural truffle zones in the same regionCullere et al. 2010
EukaryotaTuber Melanosporumn/aT. melanosporum was from the cultivated truffle zones in the province and T. aestivum from the natural truffle zones in the same regionCullere et al. 2010
ProkaryotaClostridium Difficilenastool specimens, from patients infected with clostridium difficileKuppusami et al. 2015
ProkaryotaPaenibacillus Polymyxacollection TU GrazRybakova et al. 2017
ProkaryotaLentilactobacillus BuchneriNANASquara et al. 2022
ProkaryotaLacticaseibacillus ParacaseiNANASquara et al. 2022
EukaryotaZygosaccharomyces RouxiiNANAPei et al. 2022
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaPseudomonas AeruginosaTSBSESI-MSno
ProkaryotaStaphylococcus AureusTSBSESI-MSno
ProkaryotaEscherichia ColiTSATD/GC-MSno
ProkaryotaShigella SonneiSodium chloride brothSPME, GC-MSno
ProkaryotaClostridium Difficilebrain heart infusionGCxGC-TOF-MSyes
EukaryotaPhoma Sp.naSPME-GC/MSno
EukaryotaTuber Aestivumn/aGas chromatography-olfactometry (GC-O)no
EukaryotaTuber Melanosporumn/aGas chromatography-olfactometry (GC-O)no
ProkaryotaClostridium Difficilebrain heart infusion agar with 7% horse bloodPTR-ToF-MSno
ProkaryotaPaenibacillus PolymyxaGC-MS / SPMEno
ProkaryotaLentilactobacillus Buchnerimaize silageHS-SPME coupled with GC-TOF MSno
ProkaryotaLacticaseibacillus Paracaseimaize silageHS-SPME coupled with GC-TOF MSno
EukaryotaZygosaccharomyces RouxiiYPD mediumGC-MSno


2-methoxy-4-prop-2-enylphenol

Mass-Spectra

Compound Details

Synonymous names
eugenol
97-53-0
4-Allyl-2-methoxyphenol
4-Allylguaiacol
Eugenic acid
Allylguaiacol
p-Eugenol
Caryophyllic acid
p-Allylguaiacol
2-Methoxy-4-prop-2-enylphenol
2-Methoxy-4-allylphenol
Phenol, 2-methoxy-4-(2-propenyl)-
Engenol
1,3,4-Eugenol
2-Methoxy-4-(2-propenyl)phenol
5-Allylguaiacol
Synthetic eugenol
1-Hydroxy-2-methoxy-4-allylbenzene
4-Allylcatechol-2-methyl ether
2-Methoxy-1-hydroxy-4-allylbenzene
4-Allyl-1-hydroxy-2-methoxybenzene
bioxeda
1-Hydroxy-2-methoxy-4-prop-2-enylbenzene
2-methoxy-4-(prop-2-en-1-yl)phenol
2-Hydroxy-5-allylanisole
FEMA No. 2467
4-Hydroxy-3-methoxy-1-allylbenzene
4-Hydroxy-3-methoxyallylbenzene
2-Methoxy-4-(2-propen-1-yl)phenol
Eugenol (natural)
Phenol, 4-allyl-2-methoxy-
4-Allylcatechol 2-methyl ether
NCI-C50453
1-allyl-4-hydroxy-3-methoxybenzene
1-Allyl-3-methoxy-4-hydroxybenzene
Caswell No. 456BC
FEMA Number 2467
2-Metoksy-4-allilofenol
CCRIS 306
FA 100
CHEBI:4917
HSDB 210
NSC 209525
Caryophillic acid
NSC-8895
EINECS 202-589-1
Eugenol (USP)
Eugenol [USP]
EPA Pesticide Chemical Code 102701
NSC-209525
UNII-3T8H1794QW
BRN 1366759
DTXSID9020617
Phenol, 2-methoxy-4-(2-propen-1-yl)-
AI3-00086
3T8H1794QW
MFCD00008654
naturel
CHEMBL42710
DTXCID90617
2-Methoxy-4-(3-propenyl)phenol
2-methoxy-4-prop-2-enyl-phenol
EC 202-589-1
3-(3-methoxy-4-hydroxyphenyl)propene
NCGC00091449-05
EUGENOL (IARC)
EUGENOL [IARC]
EUGENOL (II)
EUGENOL [II]
EUGENOL (MART.)
EUGENOL [MART.]
EUGENOL (USP-RS)
EUGENOL [USP-RS]
Eugenol [USAN]
WLN: 1U2R DQ CO1
EUGENOL (EP MONOGRAPH)
EUGENOL [EP MONOGRAPH]
EUGENOL (USP MONOGRAPH)
EUGENOL [USP MONOGRAPH]
CAS-97-53-0
2-Metoksy-4-allilofenol [Polish]
SR-05000002043
allylguaicol
natural
naturale
oogenol
phenylpropanoid
redistillation
Eugenolum
fractionation,
animal feed
water white
Dentek Eugenol
alim ue
fami qs
Teething Gel
ugenol,
eugenic acid,
clove,
Isolate,
US Pharmacopoeia
Eugenol BP
flash distillation
clove oil fraction
Nuby Teething Gel
Eugenol,(S)
1-hydroxy-4-allyl-2-methoxybenzene
Red Cross Toothache
British Pharmacopoeia
clove oil terpeneless
eugenol for synthesis
Eugenol1518
4-allyl-2methoxyphenol
3s0e
EFEUF,
EUGENOL [VANDF]
EUGENOL [FHFI]
EUGENOL [HSDB]
EUGENOL [INCI]
Marshall Toothache Drops
4-allyl 2-methoxyphenol
EUGENOL [FCC]
EUGENOL [MI]
Spectrum2_001264
Spectrum3_000646
Spectrum4_001783
Spectrum5_000425
EUGENOL [WHO-DD]
4-allyl-2-methoxy-Phenol
bmse010053
Epitope ID:114091
Eugenol, puriss., 98%
AnaDent Childrens Kanka Gel
Eugenol Toothache Medication
SCHEMBL20361
BSPBio_002251
KBioGR_002327
MLS000028901
SEUGE0001
BIDD:ER0696
DivK1c_000692
SPECTRUM1500296
SPBio_001228
GTPL2425
HMS502C14
KBio1_000692
KBio3_001471
Eugenol, ReagentPlus(R), 99%
NSC8895
4-(2-Propenyl)-2-methoxyphenol
Eugenol, natural, >=98%, FG
NINDS_000692
Eugenol, >=98%, FCC, FG
HMS1920O08
HMS2091F09
Pharmakon1600-01500296
2-methoxy-4-(2-propenyl)-phenol
HY-N0337
Tox21_111134
Tox21_202040
Tox21_300105
BBL027721
BDBM50164168
CCG-38827
NSC209525
NSC757030
s4706
STL371304
Eugenol, tested according to Ph.Eur.
AKOS000121354
Tox21_111134_1
CS-7807
DB09086
FS-2702
NSC-757030
SDCCGMLS-0066578.P001
IDI1_000692
USEPA/OPP Pesticide Code: 102701
Eugenol 1000 microg/mL in Acetonitrile
NCGC00091449-01
NCGC00091449-02
NCGC00091449-03
NCGC00091449-04
NCGC00091449-06
NCGC00091449-07
NCGC00091449-08
NCGC00091449-10
NCGC00253915-01
NCGC00259589-01
AC-34149
Eugenol, Vetec(TM) reagent grade, 98%
SMR000059114
2-METHOXY-4-(2'-PROPENYL)PHENOL
SBI-0051381.P003
DB-261256
Eugenol, PESTANAL(R), analytical standard
A0232
NS00003629
EN300-16622
D04117
AB00051992_02
A845719
Eugenol, primary pharmaceutical reference standard
Q423357
Eugenol, certified reference material, TraceCERT(R)
Q-201105
SR-05000002043-1
SR-05000002043-2
BRD-K32977963-001-01-9
BRD-K32977963-001-03-5
Z56347226
EUGENOL (CONSTITUENT OF HOLY BASIL LEAF) [DSC]
Eugenol, European Pharmacopoeia (EP) Reference Standard
F0001-2306
2-methoxy-4-(prop-2-en-1-yl)phenol4-allyl-2-methoxyphenol
EUGENOL (CONSTITUENT OF CINNAMOMUM CASSIA BARK) [DSC]
EUGENOL (CONSTITUENT OF CINNAMOMUM VERUM BARK) [DSC]
Eugenol, United States Pharmacopeia (USP) Reference Standard
Eugenol, Pharmaceutical Secondary Standard; Certified Reference Material
InChI=1/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H
Microorganism:

Yes

IUPAC name2-methoxy-4-prop-2-enylphenol
SMILESCOC1=C(C=CC(=C1)CC=C)O
InchiInChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3
FormulaC10H12O2
PubChem ID3314
Molweight164.2
LogP2
Atoms12
Bonds3
H-bond Acceptor2
H-bond Donor1
Chemical Classificationaromatic compounds ethers phenols terpenes benzenoids phenylpropenes
CHEBI-ID4917
Supernatural-IDSN0332901

mVOC Specific Details

Boiling Point
DegreeReference
225 °C peer reviewed
Volatilization
The Henry's Law constant for eugenol is estimated as 1.92X10-6 atm-cum/mole(SRC) derived from its extrapolated vapor pressure, 0.0221 mm Hg at 25deg C(1), and water solubility, 2460 mg/L at 25 deg C(2). This Henry's Law constant indicates that eugenol is expected to volatilize slowly 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 25 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)(3) is estimated as 183 days(SRC). Eugenol's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). A theoretical model of soil volatilization predicts that 4-33% of eugenol applied to a soil surface will volatilize during the first 10 days(4); the fastest volatilization rates occur with lowest soil organic content and moisture content(4). Although eugenol's vapor pressure might suggest that volatilization from dry soil will not occur, the compound is used in fragrance and odorant applications that result in inhalation exposure(SRC); therefore, volatilization from dry soil is expected to occur(SRC).
Literature: (1) Van Roon A et al; Chemosphere 61: 599-609 (2005) (2) Yalkowky SH et al; Handbook of Aqueous Solubility Data 2nd ed., Boca Raton, FL: CRC Press, p. 687(2010) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (4) Van Roon A et al; Chemosphere 61: 129-138 (2005)
Soil Adsorption
The Koc of eugenol is estimated as 340(SRC), using a log Kow of 2.49(1) and a regression-derived equation(2). According to a classification scheme(3), these estimated Koc values suggest that eugenol is expected to have moderate to lowmobility in soil.
Literature: (1) Dias NC et al; Analyst 128: 427-433 (2003) (2) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Jan, 2011.Available from, as of Jun 26, 2012: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (3) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
0.0221 mm Hg at 25 deg CVan Roon A et al; Chemosphere 61: 599-609 (2005)
MS-Links
1D-NMR-Links
Massbank-Links

Species emitting the compound
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaLactobacillus Plantarumginkgo biloba kernel juicetriple quadrupole GC-MSno
EukaryotaAntrodia CinnamomeaPDAGC/MSyes
Lactiplantibacillus Plantarumfermentation of ginkgo kernel juiceGC-IMSno
Kluyveromyces MarxianusSauce Meat during StorageSPME–GC–MSno
Saccharomyces CerevisiaeSauce Meat during StorageSPME–GC–MSno


2,5-dihydroxybenzoic Acid

Mass-Spectra

Compound Details

Synonymous names
2,5-DIHYDROXYBENZOIC ACID
gentisic acid
490-79-9
Hydroquinonecarboxylic acid
5-Hydroxysalicylic acid
Benzoic acid, 2,5-dihydroxy-
Gentisate
Gensigen
Gensigon
2,5-Dioxybenzoic acid
2,5-Dhba
Gentisinic acid
Salicylic acid, 5-hydroxy-
Carboxyhydroquinone
Kyselina gentisinova
Gentisic acid [INN]
Gentisinate
MFCD00002460
NSC 27224
Kyselina 2,5-dihydroxybenzoova
3,6-dihydroxybenzoic acid
CHEMBL1461
VP36V95O3T
CHEBI:17189
BENZOIC ACID,2,5-DIHYDROXY
Gentinatre
Gentalpin
Gentasol
Gentidol
Gentisan
Gentisod
Legential
Nagentis
Casate
Gabail
Nagent
Casate sodium
NSC-27224
Gensalate sodium
Sodium-Gent
WLN: QVR BQ EQ
GENTISATE SODIUM
Acido gentisico
Acide gentisique
Acidum gentisicum
Kyselina gentisinova [Czech]
NSC8512
Acide gentisique [INN-French]
Acido gentisico [INN-Spanish]
Acidum gentisicum [INN-Latin]
EINECS 207-718-5
Acido 2,5-diidrossibenzoico [Italian]
2,5-Dihydroxy benzoic acid
BRN 2209119
gentisicacid
Kyselina 2,5-dihydroxybenzoova [Czech]
Acido 2,5-diidrossibenzoico
UNII-VP36V95O3T
AI3-60431
Dihydroxybenzoicacid
GTQ
2,5-Dioxybenzoate
GENOP
5-hydroxy-Salicylate
3,6-Dihydroxybenzoate
Spectrum_001241
2,5dihydroxybenzoic acid
5-hydroxy-Salicylic acid
Spectrum2_000773
Spectrum3_001326
Spectrum4_001821
Spectrum5_000581
2,5,dihydroxybenzoic acid
bmse000326
GENTISIC ACID [II]
GENTISIC ACID [MI]
SCHEMBL3690
2,5-dihydroxy-benzoic acid
2,5-Dihydroxybenzoate, VI
NCIOpen2_000913
Oprea1_039290
BSPBio_003051
KBioGR_002487
KBioSS_001721
4-10-00-01441 (Beilstein Handbook Reference)
MLS002207134
DivK1c_000538
SPBio_000846
GENTISIC ACID [WHO-DD]
DTXSID4060078
HMS501K20
KBio1_000538
KBio2_001721
KBio2_004289
KBio2_006857
KBio3_002271
2,5-Dihydroxybenzoic acid, tech
NINDS_000538
2,5-Dihydroxybenzoic acid, 98%
AMY18270
NSC27224
NSC49098
BBL013232
BDBM50335808
CCG-40154
CK2181
NSC-49098
s3799
STK426343
AKOS003267857
CS-W001179
HY-W001179
MCULE-7171470745
PS-6232
IDI1_000538
NCGC00178325-01
1ST40048
2,5-DIHYDROXYBENZOIC ACID [INCI]
AC-23625
SMR000393742
SY014321
gentisic acid (2,5-dihydroxybenzoic acid)
DB-051598
MESALAZINE IMPURITY G [EP IMPURITY]
D0569
D2933
NS00007790
EN300-81715
2,5-Dihydroxybenzoic acid, analytical standard
C00628
Gentisic acid; Hydroquinonecarboxylic acid; DHB
AE-562/40605400
Q417831
Resorcyllic acid, alphaodium 2,5-dihydroxybenzoate
W-106033
26A2CD0F-7EBD-431F-8BDA-168766205AE1
Z275164274
2,5-Dihydroxybenzoic acid, matrix substance for MALDI-MS, >99.0% (HPLC)
2,5-Dihydroxybenzoic acid, matrix substance for MALDI-MS, >=99.5% (HPLC), Ultra pure
InChI=1/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11
Microorganism:

No

IUPAC name2,5-dihydroxybenzoic acid
SMILESC1=CC(=C(C=C1O)C(=O)O)O
InchiInChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)
FormulaC7H6O4
PubChem ID3469
Molweight154.12
LogP1.6
Atoms11
Bonds1
H-bond Acceptor4
H-bond Donor3
Chemical Classificationaromatic compounds organic acids acids phenols benzenoids carboxylic acids
CHEBI-ID17189
Supernatural-IDSN0422872

mVOC Specific Details

MS-Links
MS-MS Spectrum 3114 - MALDI-TOF (Voyager DE-PRO, Applied Biosystems) Positive
MS-MS Spectrum 3117 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Negative
MS-MS Spectrum 3109 - LC-ESI-QQ (API3000, Applied Biosystems) 50V Negative
MS-MS Spectrum 3106 - LC-ESI-QQ (API3000, Applied Biosystems) 20V Negative
MS-MS Spectrum 3113 - MALDI-TOF (Voyager DE-PRO, Applied Biosystems) Negative
MS-MS Spectrum 3107 - LC-ESI-QQ (API3000, Applied Biosystems) 30V Negative
MS-MS Spectrum 201314
MS-MS Spectrum 201315
MS-MS Spectrum 201316
MS-MS Spectrum 235 - Quattro_QQQ 40V Negative delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 3116 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Positive
MS-MS Spectrum 3112 - MALDI-TOF (Voyager DE-PRO, Applied Biosystems) Positive
MS-MS Spectrum 3108 - LC-ESI-QQ (API3000, Applied Biosystems) 40V Negative
MS-MS Spectrum 3105 - LC-ESI-QQ (API3000, Applied Biosystems) 10V Negative
MS-MS Spectrum 3110 - MALDI-TOF (Voyager DE-PRO, Applied Biosystems) Positive
MS-MS Spectrum 233 - Quattro_QQQ 10V Negative delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 234 - Quattro_QQQ 25V Negative delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 3111 - MALDI-TOF (Voyager DE-PRO, Applied Biosystems) Negative
1D-NMR-Links
Massbank-Links
Massbank Spectrum MSBNK-BS-BS003105
Massbank Spectrum MSBNK-BS-BS003106
Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP010785
Massbank Spectrum MSBNK-GL_Sciences_Inc-GLS00108
Massbank Spectrum MSBNK-Keio_Univ-KO000574
Massbank Spectrum MSBNK-Keio_Univ-KO000575
Massbank Spectrum MSBNK-Keio_Univ-KO000576
Massbank Spectrum MSBNK-Keio_Univ-KO000577
Massbank Spectrum MSBNK-Keio_Univ-KO000578
Massbank Spectrum MSBNK-Osaka_MCHRI-MCH00002
Massbank Spectrum MSBNK-Osaka_MCHRI-MCH00006
Massbank Spectrum MSBNK-Osaka_MCHRI-MCH00007
Massbank Spectrum MSBNK-Osaka_MCHRI-MCH00016
Massbank Spectrum MSBNK-Osaka_MCHRI-MCH00017
Massbank Spectrum MSBNK-Osaka_Univ-OUF00239
Massbank Spectrum MSBNK-RIKEN_ReSpect-PS095201
Massbank Spectrum MSBNK-RIKEN_ReSpect-PS095207
Massbank Spectrum MSBNK-RIKEN_ReSpect-PS095208
Massbank Spectrum MSBNK-RIKEN_ReSpect-PS095209
Massbank Spectrum MSBNK-RIKEN_ReSpect-PT109520
Massbank Spectrum MSBNK-RIKEN_ReSpect-PT209520
Massbank Spectrum MSBNK-RIKEN-PR100383
Massbank Spectrum MSBNK-RIKEN-PR100832
Massbank Spectrum MSBNK-Waters-WA000502
Massbank Spectrum MSBNK-Waters-WA000503
Massbank Spectrum MSBNK-Waters-WA000504
Massbank Spectrum MSBNK-Waters-WA000505

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaAgaricus BlazeinaKoreaKim et al. 2008
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaAgaricus BlazeinaHPLCyes