Results for:
Species: Phellinus linteus

Benzoic Acid

Mass-Spectra

Compound Details

Synonymous names
Benzenecarboxylate
Carboxypolystyrene
Benzenemethanoate
Benzeneformate
Carboxybenzene
benzenecarboxylic acid
Benzenemethanoic acid
Benzoesaeure
phenylcarboxy
Phenylcarboxylic acid
Phenylformate
Benzenemethonic acid
Benzoicacid
Benzeneformic acid
Diacylate
Dracylate
Kyselina benzoova
phenylformic acid
Retardex
Tennplas
WPYMKLBDIGXBTP-UHFFFAOYSA-N
Acide benzoique
Aromatic carboxylic acid
Benzoesaeure GK
Benzoesaeure GV
Acido benzoico
Aromatic acid
Benzoic acid,medicinal
Diacylic acid
Dracylic acid
Oracylic acid
Phenyl carboxylic acid
ScavengePore™ benzoic acid
benzoic acid
Benzoic acid Natural
BOX
Natural Benzoic Acid
Retarded BA
Retarder BA
Retarder BAX
Salvo liquid
Salvo powder
Solvo powder
Unisept BZA
Flowers of benjamin
Flowers of benzoin
phenyl formic acid
Sodium benzoic acid
Tenn-Plas
1gyx
1kqb
Benzoic Acid USP
Benzoic acid, analytical standard
MP Benzoic acid
8SKN0B0MIM
Benzoesaeure [German]
CHEMBL541
Salvo, liquid
Solvo, powder
AC1L18SV
AC1Q73KP
Benzoic acid, meets USP testing specifications
BENZOIC ACID, ACS
Benzoic acid, ammonium salt
Benzoic acid, tech
C7H6O2
HA 1
NSC149
SCHEMBL1378
UNII-8SKN0B0MIM
WLN: QVR
Acide benzoique [French]
Acido benzoico [Italian]
E210
K073
KSC352Q8R
Kyselina benzoova [Czech]
ZINC1011
ACMC-1BI02
ARONIS27062
Benzoate (VAN)
Benzoic acid (natural)
Benzoic acid / Benzoate
NSC7918
B0062
B2635
BENZOIC ACID- D5
Benzoic acid, pharmaceutical secondary standard; traceable to USP
CTK2F2888
HMDB01870
HSDB 704
AS04617
Benzoic acid, tech.
BIDD:ER0597
DB03793
LS-280
LS41489
NE10192
NSC 149
NSC-149
RL04514
SAMPL4, O1
BDBM197302
Benzoic acid (TN)
BENZOIC ACID,99%,EXTRA PURE
bmse000300
C00180
C00539
CCRIS 1893
D00038
DSSTox_CID_143
E 210
HMS2092F18
HMS2267D03
HMS3652B03
AK109354
Benzoic acid [USAN:JAN]
Benzoic acid, European Pharmacopoeia (EP) Reference Standard
BS-3752
BT000118
DTXSID6020143
NSC758203
OR033950
OR320218
OR321743
SBB040515
STK301730
A835250
Benzoic acid [USP:JAN]
CHEBI:30746
PHENYL, 4-CARBOXY-
4CN-0999
AB1002068
AI3-0310
AJ-07949
AN-22195
AN-23749
ANW-35104
ANW-44013
Benzoic acid, United States Pharmacopeia (USP) Reference Standard
BP-30148
DSSTox_GSID_20143
KB-75310
SC-46861
TRA0015745
TRA0068106
Caswell No. 081
DSSTox_RID_75396
MFCD00002398
MFCD03456189
AI3-03710
Benzoic acid, purified by sublimation, >=99%
CCG-213088
DB-029471
HA 1 (acid)
NSC-758203
RT-004576
RTR-032704
ST24030107
ST45061539
TR-035735
AKOS000119619
Benzoic acid (JP17/USP)
Benzoic acid, AR, >=99%
Benzoic acid, LR, >=99%
Benzoic acid, tested according to Ph.Eur.
EPA Pesticide Chemical Code 009101
Epitope ID:139965
I01-1943
Z57127480
Benzoic acid, Standard for quantitative NMR, TraceCERT(R)
FEMA No. 2131
FT-0622705
MLS002415717
SMR001252220
65-85-0
Tox21_202403
Tox21_300180
Benzoic acid, ReagentPlus(R), 99%
F2191-0092
CAS-65-85-0
Melting point standard 121-123C, analytical standard
8013-63-6
Benzoic acid (7CI,8CI,9CI)
Benzoic acid, ACS reagent, >=99.5%
MCULE-4467353796
NCGC00091886-01
NCGC00091886-02
NCGC00091886-03
NCGC00254112-01
NCGC00259952-01
AB00949635_05
AB00949635_06
EINECS 200-618-2
Benzoic acid, 99% 250g
Benzoic acid, SAJ special grade, >=99.5%
Pharmakon1600-01503001
606-EP2269610A2
606-EP2269988A2
606-EP2270002A1
606-EP2270006A1
606-EP2270008A1
606-EP2270009A1
606-EP2270010A1
606-EP2270011A1
606-EP2270114A1
606-EP2272822A1
606-EP2272827A1
606-EP2272848A1
606-EP2274983A1
606-EP2275105A1
606-EP2275401A1
606-EP2275413A1
606-EP2277507A1
606-EP2277848A1
606-EP2277867A2
606-EP2277870A1
606-EP2277879A1
606-EP2277881A1
606-EP2280003A2
606-EP2280010A2
606-EP2281559A1
606-EP2281563A1
606-EP2281812A1
606-EP2281819A1
606-EP2281823A2
606-EP2284146A2
606-EP2284147A2
606-EP2284149A1
606-EP2284160A1
606-EP2284165A1
606-EP2284169A1
606-EP2284178A2
606-EP2284179A2
606-EP2286795A1
606-EP2287153A1
606-EP2287156A1
606-EP2287161A1
606-EP2287162A1
606-EP2287165A2
606-EP2287166A2
606-EP2289510A1
606-EP2289876A1
606-EP2289883A1
606-EP2289890A1
606-EP2292592A1
606-EP2292597A1
606-EP2292617A1
606-EP2292619A1
606-EP2292620A2
606-EP2292621A1
606-EP2292624A1
606-EP2295401A2
606-EP2295402A2
606-EP2295416A2
606-EP2295418A1
606-EP2295424A1
606-EP2295426A1
606-EP2295427A1
606-EP2295429A1
606-EP2295433A2
606-EP2295438A1
606-EP2295550A2
606-EP2298734A2
606-EP2298735A1
606-EP2298742A1
606-EP2298744A2
606-EP2298748A2
606-EP2298755A1
606-EP2298758A1
606-EP2298759A1
606-EP2298772A1
606-EP2298776A1
606-EP2298783A1
606-EP2301536A1
606-EP2301538A1
606-EP2301911A1
606-EP2301924A1
606-EP2301925A1
606-EP2301929A1
606-EP2301931A1
606-EP2301935A1
606-EP2301937A1
606-EP2301939A1
606-EP2301940A1
606-EP2305250A1
606-EP2305257A1
606-EP2305646A1
606-EP2305651A1
606-EP2305659A1
606-EP2305662A1
606-EP2305664A1
606-EP2305668A1
606-EP2305669A1
606-EP2305672A1
606-EP2305674A1
606-EP2305675A1
606-EP2305679A1
606-EP2305687A1
606-EP2308833A2
606-EP2308839A1
606-EP2308848A1
606-EP2308851A1
606-EP2308854A1
606-EP2308857A1
606-EP2308858A1
606-EP2308861A1
606-EP2308865A1
606-EP2308873A1
606-EP2308875A1
606-EP2308877A1
606-EP2311455A1
606-EP2311801A1
606-EP2311802A1
606-EP2311803A1
606-EP2311807A1
606-EP2311809A1
606-EP2311810A1
606-EP2311811A1
606-EP2311815A1
606-EP2311816A1
606-EP2311817A1
606-EP2311818A1
606-EP2311831A1
606-EP2311842A2
606-EP2314295A1
606-EP2314579A1
606-EP2314584A1
606-EP2314588A1
606-EP2314593A1
606-EP2316457A1
606-EP2316458A1
606-EP2316459A1
606-EP2316825A1
606-EP2316826A1
606-EP2316827A1
606-EP2316828A1
606-EP2316836A1
606-EP2371814A1
606-EP2371831A1
606-EP2372017A1
606-EP2374788A1
606-EP2377845A1
Benzoic acid, SAJ first grade, >=99.5%
Benzoic acid, Vetec(TM) reagent grade, 98%
SR-05000001919
117500-35-3
331473-08-6
SBI-0206720.P001
MolPort-000-871-563
Benzoic acid, >=99.5%, FCC, FG
S4161,65-85-0
Benzoic acid, p.a., 99.5%
SR-05000001919-1
Benzoic acid, NIST(R) SRM(R) 39j, calorimetric standard
S4162,121-54-0
Benzoic acid, natural, >=99.5%, FCC, FG
Benzoic acid on polystyrene, 1.6-2.1 mmol/g
Benzoic acid, for calorimetrical determination (approx. 26460 J/g)
Benzoic acid, USP, 99.5-100.5%
0BE368DC-6DE6-4927-AECF-E4BB2968A4A0
Benzoic acid, puriss. p.a., ACS reagent, 99.9%
Benzoic acid,4-fluoro-2,6-dimethyl-, methyl ester
Benzoic acid, certified reference material for titrimetry, certified by BAM according to ISO 17025, >=99.5%
Mettler-Toledo Calibration substance ME 18555, Benzoic acid, analytical standard, for the calibration of the thermosystem 900, traceable to primary standards (LGC)
Benzoic acid, puriss. p.a., ACS reagent, reag. Ph. Eur., >=99.9% (alkalimetric)
ScavengePore(TM) benzoic acid, macroporous, 40-70 mesh, extent of labeling: 0.5-1.5 mmol per g loading
Carboxypolystyrene, 100-200 mesh, extent of labeling: 0.5-1.5 mmol/g loading, 1 % cross-linked
Carboxypolystyrene, 100-200 mesh, extent of labeling: 1.6-3.0 mmol/g loading, 1 % cross-linked
Benzoic acid, meets analytical specification of Ph. Eur., BP, USP, FCC, E210, 99.5-100.5% (alkalimetric)
InChI=1/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9
IUPAC namebenzoic acid
SMILESC1=CC=C(C=C1)C(=O)O
InchiInChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)
FormulaC7H6O2
PubChem ID243
Molweight122.123
LogP1.63
Atoms15
Bonds15
H-bond Acceptor2
H-bond Donor1
Chemical Classificationcarboxylic acids benzenoids

mVOC Specific Details

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

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaBacillus Amyloliquefaciens FZB42Agriculture University of Nanjing, ChinaTahir et al. 2019
BacteriaBacillus Artrophaeus LSSC22Agriculture University of Nanjing, ChinaTahir et al. 2032
FungiAgaricus BlazeinaKoreaKim et al., 2008
FungiBjerkandera Adusta CBS 595.78n/aLapadatescu et al., 2000
FungiPhellinus LinteusnaKoreaKim et al., 2008
FungiSparassis CrispanaKoreaKim et al., 2008
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaBacillus Amyloliquefaciens FZB42LBSPME-GC-MSno
BacteriaBacillus Artrophaeus LSSC22LBSPME-GC-MSno
FungiAgaricus BlazeinaHPLCYes
FungiBjerkandera Adusta CBS 595.78Minimal media plus glucose and L-phenylalanineExtraction with dichloromethane or with ethyl acetate, concentration under N2 stream /GC-MS.
FungiPhellinus LinteusnaHPLCYes
FungiSparassis CrispanaHPLCYes


2-hydroxy-5-sulfobenzoic Acid;hydrate

Compound Details

Synonymous names
AC1LDCW9
5-Sulfosalicylic acid hydrate
7855AF
ACMC-20am1f
CTK4G5281
2-hydroxy-5-sulfobenzoic acid hydrate
SCHEMBL818713
C7H6O6S.H2O
HMS2289M10
AK260840
OR177683
CHEMBL1308853
5-Sulfosalicylic acid hydrate, 95%
DTXSID80349828
5-SULFOSALICYLIC ACID HYDRATE 95
TC-168234
J-017979
AKOS027288991
MLS000084589
ACM304851841
SMR000046135
304851-84-1
Benzoic acid,2-hydroxy-5-sulfo-, hydrate (1:1)
IUPAC name2-hydroxy-5-sulfobenzoic acid;hydrate
SMILESC1=CC(=C(C=C1S(=O)(=O)O)C(=O)O)O.O
InchiInChI=1S/C7H6O6S.H2O/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10;/h1-3,8H,(H,9,10)(H,11,12,13);1H2
FormulaC7H8O7S
PubChem ID665025
Molweight236.19
LogP1.16
Atoms23
Bonds22
H-bond Acceptor6
H-bond Donor3
Chemical Classification

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiFlammulina VelutipesnaKoreaKim et al., 2008
FungiGanoderma LucidumnaKoreaKim et al., 2008
FungiPhellinus LinteusnaKoreaKim et al., 2008
FungiSparassis CrispanaKoreaKim et al., 2008
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiFlammulina VelutipesnaHPLCYes
FungiGanoderma LucidumnaHPLCYes
FungiPhellinus LinteusnaHPLCYes
FungiSparassis CrispanaHPLCYes


(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic Acid

Mass-Spectra

Compound Details

Synonymous names
Caffeic acid dehydrogenation homopolymer
QAIPRVGONGVQAS-DUXPYHPUSA-N
trans-Caffeate
caffeic acid
Caffeic acid polymer
trans-caffeic acid
AC1LENC9
Caffeic acid-Supplied by Selleck Chemicals
3,4-Dihydroxybenzeneacrylic acid
CHEMBL145
PubChem8262
U2S3A33KVM
3,4-Dihydroxycinnamic acid
AC1Q71G3
BDBM4375
GTPL5155
SCHEMBL23358
UNII-U2S3A33KVM
Caffeic acid, trans-
CCRIS 847
Cinnamic acid,4-dihydroxy-
HMDB03501
N1735
S2277_Selleck
ZINC58172
3,4-Dihydroxy-trans-cinnamate
3,4-Dihydroxycinnamate, XVII
3,4-Dihydroxycinnamic acid, predominantly trans
ARONIS023304
BIDD:ER0456
Caffeic acid, 1
DB01880
LP00208
NSC57197
RP17448
3,4-Dihydroxy-cinnamic acid
C01197
C01481
HMS2235G09
HMS3260J17
HMS3649O17
HSDB 7088
SPECTRUM1503987
3,4-Dihydroxy-trans-cinnamic acid
AC-8006
AK165587
AN-8427
BBL012113
BT000234
DNC000378
LP059999
LS-1204
NSC623438
OR021480
SBB006475
ST057529
STK397812
C 0625
CHEBI:16433
CHEBI:36281
M-2623
4CN-0995
AB0008394
AB1002167
AJ-09823
AK-88787
BP-30112
Caffeic acid, United States Pharmacopeia (USP) Reference Standard
CCG-38895
KB-48626
KB-69811
NSC 57197
NSC-57197
Opera_ID_1700
SC-03536
ST2404720
2-Propenoic acid,4-dihydroxyphenyl)-
ACN-S002765
BB_NC-2102
MFCD00004392
trans-Caffeic acid, certified reference material, TraceCERT(R)
AB00490047
ACN-035473
AI3-63211
cid_689043
NSC-623438
RTR-013891
TC-119661
TR-013891
3-(3,4-Dihydroxyphenyl)propenoic acid
AKOS000144463
I04-0025
(E)-3,4-dihydroxycinnamic acid
3-(3,4-dihydroxyphenyl)acrylic acid
EU-0100208
FT-0082321
FT-0614329
FT-0693125
MLS000069738
MLS001076493
MLS002207132
MLS002222302
MLS006011849
SMR000058214
SMR004703501
Cinnamic acid, 3,4-dihydroxy-
Tox21_500208
331-39-5
331-89-5
501-16-6
4-(2-Carboxyethenyl)-1,2-dihydroxybenzene
4-(2'-Carboxyvinyl)-1,2-dihydroxybenzene
NCGC00017364-04
NCGC00017364-05
NCGC00017364-06
NCGC00017364-07
NCGC00017364-08
NCGC00017364-09
NCGC00017364-10
NCGC00017364-11
NCGC00017364-12
NCGC00017364-13
NCGC00022654-03
NCGC00022654-04
NCGC00022654-05
NCGC00022654-06
NCGC00022654-07
NCGC00022654-08
NCGC00022654-09
NCGC00260893-01
EINECS 206-361-2
71693-97-5
SDCCGMLS-0002982.P003
Caffeic acid, >=98.0% (HPLC)
3-(3,4-Dihydroxyphenyl)-2-propenoic acid
3-(3,4-dihydroxyphenyl)prop-2-enoic acid
3-(3,4-Dihydroxyphenyl)-2-propenoic acid polymer
MolPort-000-742-954
MolPort-006-717-538
(E)-3-(3,4-dihydroxyphenyl)acrylic acid
3-(3,4-Dihydroxyphenyl)-2-propenoic acid, homopolymer
3-(3,4-Dihydroxy phenyl)-2-propenoic acid
(2E)-3-(3,4-dihydroxyphenyl)acrylic acid
Caffeic acid, purum, >=95.0% (HPLC)
2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-
(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, homopolymer
Caffeic acid, matrix substance for MALDI-MS, >=99.0% (HPLC)
(E)-3-(3,4-dihydroxyphenyl)-2-propenoic acid
(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoic acid
(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
BRD-K09900591-001-06-9
2-Propenoic acid, 3-(3,4-dihydroxyphenyl)- (9CI)
Caffeic acid, matrix substance for MALDI-MS, >=99.0% (HPLC), powder, light beige
2-Propenoic acid,3-(3,4-dihydroxyphenyl)-, (2E)-
2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, (E)-
8B3E4DA7-F3B0-4972-A315-2E387071737F
InChI=1/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2
IUPAC name(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
SMILESC1=CC(=C(C=C1C=CC(=O)O)O)O
InchiInChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+
FormulaC9H8O4
PubChem ID689043
Molweight180.159
LogP1.53
Atoms21
Bonds21
H-bond Acceptor4
H-bond Donor3
Chemical Classificationcarboxylic acids alcohols benzenoids alkenes

mVOC Specific Details

Volatilization
The Henry's Law constant for caffeic acid is estimated as 1.4X10-16 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that caffeic acid is expected to be essentially nonvolatile from water surfaces(2). Caffeic acid is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 2.5X10-7 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 caffeic acid is estimated as 100(SRC), using a log Kow of 1.15(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that caffeic acid is expected to have high mobility in soil. The pKa of caffeic acid is 4.62(4), indicating that this compound will primarily exist in anion form in the environment and anions generally do not adsorb to organic carbon and clay more strongly than their neutral counterparts(5).
Literature: (1) Sangster J; LOGKOW Databank. Sangster Res. Lab., Montreal Quebec, Canada (1994) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 17-28 (1983) (4) Serjeant EP, Dempsey B; Ionisation constants of organic acids in aqueous solution. IUPAC Chem Data Ser No. 23. NY, NY: Pergamon pp. 989 (1979) (5) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000)
MS-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiCoriolus Versicolorscavenging abilityFruska Gora low mountain chain, northern SerbiaKaraman et al., 2010.
FungiFlammulina VelutipesnaKoreaKim et al., 2008
FungiGanoderma Applanatumscavenging abilityFruska Gora low mountain chain, northern SerbiaKaraman et al., 2010.
FungiPhellinus LinteusnaKoreaKim et al., 2008
FungiSparassis CrispanaKoreaKim et al., 2008
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiCoriolus VersicolornaHPLCYes
FungiFlammulina VelutipesnaHPLCYes
FungiGanoderma ApplanatumnaHPLCYes
FungiPhellinus LinteusnaHPLCYes
FungiSparassis CrispanaHPLCYes


(1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic Acid

Compound Details

Synonymous names
Chlorogenic?acid
Chlorogenicacid
Chlorogenate
caffeoylquinic acid
Hlorogenate
CWVRJTMFETXNAD-JUHZACGLSA-N
Heriguard
Caffetannic acid
CHLOROGENIC ACID
Hlorogenic acid
Chlorogenic acid, primary pharmaceutical reference standard
Hoodia Chinese Extract
trans-Chlorogenic acid
3-Caffeoylquinate
Caffeoyl quinic acid
Chlorogenic acid-Supplied by Selleck Chemicals
CP chlorogenic acid
3-Caffeoylquinic acid
5-Caffeoylquinic acid
Chlorogenic acid, Chiral
3-trans-Caffeoylquinic acid
AC1LX54Y
3-CQ
3-CQA
3-O-Caffeoylquinic acid
5-caffeoyl quinic acid
5-CQA
5-O-Caffeoylquinic acid
Prestwick_112
CC0158
PubChem13036
SCHEMBL19466
318ADP12RI
Chlorogenic acid [MI]
HMDB03164
S2280_Selleck
SPECTRUM210800
ACT03375
BIDD:ER0453
CC-919
CHEMBL284616
Chlorogenic acid, European Pharmacopoeia (EP) Reference Standard
NSC70861
RL03176
bmse000387
C00852
CCRIS 1400
Chlorogenic acid (8CI)
Chlorogenic acid [WHO-DD]
HMS1569E16
HMS1923C11
HMS2096E16
HMS2235F03
HMS3649E06
J10338
UNII-318ADP12RI
AC-6032
BC202916
BT000578
Chlorogenic acid, United States Pharmacopeia (USP) Reference Standard
CS-3766
HY-N0055
LS-1202
NSC407296
OR069689
OR177874
trans-5-O-caffeoyl-D-quinate
3-O-caffeoyl-D-quinic acid
CHEBI:16112
CHEBI:95271
K-7597
ZINC2138728
(+)-Chlorogenic acid
AJ-33519
AK-49688
BSPBio_000414
BSPBio_003353
CCG-38471
NSC 70861
NSC-70861
Quinic acid, 5-caffeoyl-
SC-13943
ST2419179
TL8001703
3-(3,4-Dihydroxycinnamoyl)quinate
ALBB-030169
BB_NC-1939
BDBM50327036
MFCD00003862
Prestwick2_000427
Prestwick3_000427
Spectrum5_000733
trans-Caffeic acid 5-o-D-quinate
Chlorogenic acid, >=95% (titration)
NSC 407296
NSC-407296
3-(3,4-Dihydroxycinnamoyl)quinic acid
ACon1_000581
AKOS015955866
BPBio1_000456
FT-0623666
MLS002153805
SMR000857273
I04-11738
327-97-9
MCULE-8135887819
NCGC00168941-01
NCGC00168941-02
NCGC00168941-03
EINECS 206-325-6
SDCCGMLS-0066467.P001
Quinic acid, 3-caffeoyl-, E-
202650-88-2
1,3,4,5-Tetrahydroxycyclohexanecarboxylic acid 3-(3,4-dihydroxycinnamate
3-O-(3,4-Dihydroxycinnamoyl)-D-quinic acid
5-O-(3,4-Dihydroxycinnamoyl)-L-quinic acid
Chlorogenic acid (constituent of st. john's wort) [DSC]
MolPort-001-740-212
1,3,4,5-tetrahydroxycyclohexanecarboxylic acid 3-(3,4-dihydroxycinnamate)
Chlorogenic acid (constituent of echinacea angustifolia root, echinacea pallida root, echinacea purpurea root and echinacea purpurea aerial parts) [DSC]
D54CAE3D-CDDA-455D-A28E-77FC9EFE4A43
BRD-K47114202-001-06-2
3-[3-(3,4-Dihydroxy-phenyl)-acryloyloxy]-1,4,5-trihydroxy-cyclohexanecarboxylic acid
32CF6D13-8F08-485F-B79E-F8A6AC318E07
3-[(E)-3-(3,4-Dihydroxy-phenyl)-acryloyloxy]-1,4,5-trihydroxy-cyclohexanecarboxylic acid
3-[[3-(3,4-Dihydroxyphenyl)-1-oxo-2-propenyl]oxy] 1,4,5-trihydroxycyclohexanecarboxylic acid
(1S,3R,4R,5R,E)-3-(3-(3,4-dihydroxyphenyl)acryloyloxy)-1,4,5-trihydroxycyclohexanecarboxylic acid
(1S,3R,4R,5R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexanecarboxylic acid
(1S,3R,4R,5R)-3-((E)-3-(3,4-dihydroxyphenyl)acryloyloxy)-1,4,5-trihydroxycyclohexanecarboxylic acid
(1R,3S,4S,5S)-3-[(E)-3-(3,4-Dihydroxy-phenyl)-acryloyloxy]-1,4,5-trihydroxy-cyclohexanecarboxylic acid
(1S,3R,4R,5R)-3-[(E)-3-(3,4-DIHYDROXY-PHENYL)-ACRYLOYLOXY]-1,4,5-TRIHYDROXY-CYCLOHEXANECARBOXYLIC ACID
(1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxy-cyclohexanecarboxylic acid
(1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylicacid
[1S-(1alpha,3beta,4alpha,5alpha)]3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxycyclohexanecarboxylic acid
(1S,3R,4R,5R)-3-(((E)-3-(3,4-dihydroxyphenyl)acryloyl)oxy)-1,4,5-trihydroxycyclohexane-1-carboxylic acid
(1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid
[1S-(1alpha,3beta,4alpha,5alpha)]-3-[[3-(3,4-Dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxycyclohexanecarboxylic acid
(1S,3R,4R,5R)-3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid
Cyclohexanecarboxylic acid, 3-(((2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-1,4,5-trihydroxy-, (1S,3R,4R,5R)-
Cyclohexanecarboxylic acid, 3-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-1,4,5-trihydroxy-, (1S-(1-alpha,3-beta,4-alpha,5-alpha))-
Cyclohexanecarboxylic acid, 3-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-1,4,5-trihydroxy-, (1S,3R,4R,5R)-
cyclohexanecarboxylic acid, 3-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-, (1S,3R,4R,5R)-
Cyclohexanecarboxylic acid, 3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-, (1S,3R,4R,5R)-
Cyclohexanecarboxylic acid, 3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-, [1S-(1alpha,3beta,4alpha,5alpha)]-
edit(1S,3R,4R,5R)-3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid
IUPAC name(1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid
SMILESC1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O
InchiInChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1
FormulaC16H18O9
PubChem ID1794427
Molweight354.311
LogP-0.27
Atoms43
Bonds44
H-bond Acceptor8
H-bond Donor6
Chemical Classificationcarboxylic acids alcohols benzenoids alkenes esters

mVOC Specific Details

MS-Links
MS-MS Spectrum 201858
MS-MS Spectrum 5860 - LC-ESI-QQ (API3000, Applied Biosystems) 50V Positive
MS-MS Spectrum 5862 - LC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies) Positive
MS-MS Spectrum 2210 - Quattro_QQQ 25V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 5853 - LC-ESI-QQ (API3000, Applied Biosystems) 30V Negative
MS-MS Spectrum 201860
MS-MS Spectrum 5850 - FD-B (Unknown) Positive
MS-MS Spectrum 201857
MS-MS Spectrum 5856 - LC-ESI-QQ (API3000, Applied Biosystems) 10V Positive
MS-MS Spectrum 5859 - LC-ESI-QQ (API3000, Applied Biosystems) 40V Positive
MS-MS Spectrum 5851 - LC-ESI-QQ (API3000, Applied Biosystems) 10V Negative
MS-MS Spectrum 2211 - Quattro_QQQ 40V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 201863
MS-MS Spectrum 201865
MS-MS Spectrum 5852 - LC-ESI-QQ (API3000, Applied Biosystems) 20V Negative
MS-MS Spectrum 5858 - LC-ESI-QQ (API3000, Applied Biosystems) 30V Positive
MS-MS Spectrum 201859
MS-MS Spectrum 2209 - Quattro_QQQ 10V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 5861 - LC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies) Positive
MS-MS Spectrum 5857 - LC-ESI-QQ (API3000, Applied Biosystems) 20V Positive
MS-MS Spectrum 5854 - LC-ESI-QQ (API3000, Applied Biosystems) 40V Negative
MS-MS Spectrum 5855 - LC-ESI-QQ (API3000, Applied Biosystems) 50V Negative
MS-MS Spectrum 201861
MS-MS Spectrum 201862
MS-MS Spectrum 201864

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiFlammulina VelutipesnaKoreaKim et al., 2008
FungiPhellinus LinteusnaKoreaKim et al., 2008
FungiPleurotus OstreatusnaKoreaKim et al., 2008
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiFlammulina VelutipesnaHPLCYes
FungiPhellinus LinteusnaHPLCYes
FungiPleurotus OstreatusnaHPLCYes


3,4,5-trihydroxybenzoic Acid

Mass-Spectra

Compound Details

Synonymous names
GALLICACID
LNTHITQWFMADLM-UHFFFAOYSA-N
gallate
gallic acid for microelectronic industrial
Gallicum acidum
Kyselina gallova
GALOP
Gallic acid
GALLIC ACID ANHYDROUS
GDE
Gallic Acid Hydrate
Gallic acid polymer
Pyrogallol-5-carboxylic acid
Gallic acid tech.
Gallic acid, tech
3,5-Trihydroxybenzoic acid
AC1Q732X
AC1Q732Y
GTPL5549
KSC175M1R
Kyselina gallova [Czech]
ZINC1504
ACMC-20aku5
ARONIS23903
CG0029
Gallic Acid, F
SCHEMBL15012
CTK0H5618
G0011
HMDB05807
N1830
SPECTRUM210369
T7419
3,4,5-Trihydroxybenzoate
AC1L1934
BIDD:ER0374
CHEMBL288114
CPD-183
Gallic acid, tech.
Kyselina 3,4,5-trihydroxybenzoova
LS-870
NSC20103
NSC36997
RP23206
632XD903SP
bmse000389
C01424
CCRIS 5523
DSSTox_CID_650
Gallic acid [NF]
HMS1923K07
HMS2091A07
HSDB 2117
(?)-Gallic acid
AC-1206
BBL009937
BC200279
BT000209
CA007911
DNC007143
DTXSID0020650
EBD679760
Jsp002851
NSC674319
NSC755825
OR182652
PS-8710
SBB008781
ST083487
STK298718
3,4,5-Trihydroxybenzoic acid
CHEBI:30778
SpecPlus_000307
Spectrum_000342
UNII-632XD903SP
3,4,5-trihydroxy-Benzoate
4CN-0954
AB1002218
AJ-08037
AK-65266
AN-15162
BSPBio_001668
CCG-38670
DSSTox_GSID_20650
Gallic acid, certified reference material, TraceCERT(R)
KBioGR_002008
KBioSS_000822
NSC 20103
NSC-20103
NSC-36997
SC-46383
ST2404570
BB_SC-2795
BDBM50085536
Benzoic acid,4,5-trihydroxy-
DSSTox_RID_75711
MFCD00002510
SPBio_000617
Spectrum2_000399
Spectrum3_000254
Spectrum4_001544
Spectrum5_000108
WLN: QVR CQ DQ EQ
3,4,5-Trihydroxybenzoic acid, anhydrous
AI3-16412
NSC 674319
NSC-674319
NSC-755825
RTR-020762
TR-020762
3,4,5-trihydroxy-Benzoic acid
3,4,5-Trihydroxybenzoic acid;
AKOS000119625
DivK1c_006403
I14-9302
KBio1_001347
KBio2_000822
KBio2_003390
KBio2_005958
KBio3_001168
Oprea1_087792
Q-201146
3,4,5-Trihydroxybenzoate, X
BRN 2050274
FT-0655615
Z966690556
5-Carboxybenzene-1,2,3-triol
Kyselina 3,4,5-trihydroxybenzoova [Czech]
Tox21_111089
Tox21_202515
138-57-8
149-91-7
F1908-0156
MCULE-1552954312
NCGC00091125-01
NCGC00091125-02
NCGC00091125-03
NCGC00091125-04
NCGC00091125-05
NCGC00091125-07
NCGC00260064-01
AB00052697_03
CAS-149-91-7
EINECS 205-749-9
Benzoic acid, 3,4,5-trihydroxy-
Pharmakon1600-00210369
SDCCGMLS-0066503.P001
SR-05000001537
Tox21_111089_1
Gallic acid, puriss., 98.0%
SBI-0052184.P002
MolPort-000-881-260
SR-05000001537-3
Gallic acid (Monohydrate or Anhydrous) (3,4,5-Trih
3,4,5-trihydroxybenzoic acid (ACD/Name 4.0)
3-10-00-02070 (Beilstein Handbook Reference)
Gallic acid, 97.5-102.5% (titration)
BRD-K77345217-001-01-9
78563C7D-0E2D-4766-A8EA-670A03C78FCF
InChI=1/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12
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)
FormulaC6H2(OH)3COOH
PubChem ID370
Molweight170.12
LogP0.72
Atoms18
Bonds18
H-bond Acceptor5
H-bond Donor4
Chemical Classificationcarboxylic acids alcohols benzenoids

mVOC Specific Details

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

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiAgaricus BisporusnaKoreaKim et al., 2008
FungiAgaricus Bisporus (white)nanortheast PortugalReis et al., 2012
FungiAgaricus BlazeinaKoreaKim et al., 2008
FungiCordyceps Sinensisscavengers of peroxy radicalsSerbian pharmaciesStilinović et al., 2014
FungiCoriolus Versicolorscavenging abilityFruska Gora low mountain chain, northern SerbiaKaraman et al., 2010.
FungiFlammulina VelutipesnaKoreaKim et al., 2008
FungiGanoderma Applanatumscavenging abilityFruska Gora low mountain chain, northern SerbiaKaraman et al., 2010.
FungiGanoderma LucidumnaKoreaKim et al., 2008
FungiLaetiporus Sulphureusscavenging abilityFruska Gora low mountain chain, northern SerbiaKaraman et al., 2010.
FungiLentinus EdodesnaKoreaKim et al., 2008
FungiMeripilus Giganteusscavenging abilityFruska Gora low mountain chain, northern SerbiaKaraman et al., 2010.
FungiPanus Tigrinusscavenging abilityFruska Gora low mountain chain, northern SerbiaKaraman et al., 2010.
FungiPhellinus LinteusnaKoreaKim et al., 2008
FungiPleurotus Eryngiinanortheast PortugalReis et al., 2012
FungiPleurotus OstreatusnaKoreaKim et al., 2008
FungiSparassis CrispanaKoreaKim et al., 2008
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiAgaricus BisporusnaHPLCYes
FungiAgaricus Bisporus (white)MMN-mediumHPLC/PADYes
FungiAgaricus BlazeinaHPLCYes
FungiCordyceps SinensisnaLC-MS/MSYes
FungiCoriolus VersicolornaHPLCYes
FungiFlammulina VelutipesnaHPLCYes
FungiGanoderma ApplanatumnaHPLCYes
FungiGanoderma LucidumnaHPLCYes
FungiLaetiporus SulphureusnaHPLCYes
FungiLentinus EdodesnaHPLCYes
FungiMeripilus GiganteusnaHPLCYes
FungiPanus TigrinusnaHPLCYes
FungiPhellinus LinteusnaHPLCYes
FungiPleurotus EryngiiMMN-mediumHPLC/PADYes
FungiPleurotus OstreatusnaHPLCYes
FungiSparassis CrispanaHPLCYes


2-(2,5-dihydroxyphenyl)acetic Acid

Mass-Spectra

Compound Details

Synonymous names
HOMOGENTISICACID
Homogentisinate
homogentisate
Homogentisinic acid
Alcapton
IGMNYECMUMZDDF-UHFFFAOYSA-N
Homogentisic acid
Homogentisate acid
OMD
Homogentisic acid, crystalline
Melanic acid
1ajp
HQ9
2,5-Dihydroxyphenylacetate
Homogentisinic acid;Melanic acid.
4aq6
2,5-Dihydroxybenzeneacetic acid
AC1L1A0B
2,5-Dihydroxyphenylacetic acid
2,5-Dihydroxyphenylacetic acid polymer
Benzeneacetic acid,5-dihydroxy-
2,5-Dihydroxy-benzeneacetate
NP8UE6VF08
2,5-dihydroxy-benzeneacetic acid
UNII-NP8UE6VF08
2,5-DIHYDROXYPHENYLACETIC ACID(LACTONE)
X6953
HMDB00130
CTK3J2031
NSC88940
SCHEMBL155333
VZ22772
DB08327
ZINC388428
bmse000200
C00544
Acetic acid,5-dihydroxyphenyl)-
2,5-Dihydroxy-alpha-toluate
2,5-DHPOP
Benzeneacetic acid,2,5-dihydroxy-
ACM451138
AK324218
DTXSID1060005
OR017615
OR183676
CHEBI:44747
2,5-Dihydroxy-a-toluate
2,5-Dihydroxy-alpha-toluic acid
(2,5-Dihydroxyphenyl)acetic acid
NSC 88940
LS-11780
NSC-88940
(2,5-dihydroxyphenyl)-Acetate
CC-07789
ANW-43718
FCH1117442
2,5-Dihydroxy-a-toluic acid
C-04987
MFCD00004324
ST50406743
RT-000174
DB-020087
Benzeneacetic acid, 2,5-dihydroxy-
AKOS004910342
W-109536
(2,5-dihydroxyphenyl)-Acetic acid
BRN 2692860
FT-0610384
2-(2,5-dihydroxyphenyl)acetic acid
2-(3,6-DIHYDROXYPHENYL)ACETIC ACID
Benzeneacetic acid, 3,4-dihydroxy-, homopolymer
2,5-Dihydroxy-.alpha.-toluic acid
(2,5-Dihydroxy-phenyl)-acetic acid
I14-106345
451-13-8
EINECS 207-192-7
71694-00-3
Acetic acid, (2,5-dihydroxyphenyl)-
MolPort-003-936-134
4-10-00-01506 (Beilstein Handbook Reference)
2-(6-Oxidanyl-3-Oxidanylidene-Cyclohexa-1,4-Dien-1-Yl)ethanoic Acid
5A20D3D5-DF92-400D-AB62-07CC3E7DBFBB
InChI=1/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12
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
Molweight168.148
LogP1
Atoms20
Bonds20
H-bond Acceptor4
H-bond Donor3
Chemical Classificationcarboxylic acids alcohols benzenoids

mVOC Specific Details

MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiFlammulina VelutipesnaKoreaKim et al., 2008
FungiInonotus ObliquusnaKoreaKim et al., 2008
FungiPhellinus LinteusnaKoreaKim et al., 2008
FungiPleurotus OstreatusnaKoreaKim et al., 2008
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiFlammulina VelutipesnaHPLCYes
FungiInonotus ObliquusnaHPLCYes
FungiPhellinus LinteusnaHPLCYes
FungiPleurotus OstreatusnaHPLCYes


4-hydroxybenzoic Acid

Mass-Spectra

Compound Details

Synonymous names
Hydroxybenzenecarboxylic acid
parahydroxybenzoic acid
acidop-idrossibenzoico
Hydroxybenzoic acid
4-Hydroxybenzenecarboxylic acid
FJKROLUGYXJWQN-UHFFFAOYSA-N
4-Hydroxybenzoesaeure
4-Hydroxybenzoicacid
p-carboxyphenol
p-Oxybenzoesaure
p-Salicylicacid
para-Hydroxybenzoic acid
Acetysalicyclic acid impurity A
Acido p-idrossibenzoico
PHBA
Kyselina 4-hydroxybenzoova
p-Hydroxybenzoic acid
p-Salicylate
Paraben-acid
PHB
4-Carboxyphenol
p-hydroxy-Benzoate
para-salicylic acid
3pcc
3pch
4-Hydroxy-benzoesaeure
4-HYDROXYBENZOIC ACID
4-hydroxylbenzoic acid
benzoicacid,4-hydroxy
HYDROXYBENZOIC ACID, PARA
p-Salicyclic Acid
p-Salicylic acid
Para Hydroxy Benzoic Acid
4-hydroxy-benzoicaci
4-hyroxybenzoic acid
p-HBA
4-hydroxy-benzoate
p-hydroxy benzoic acid
p-hydroxy-Benzoic acid
AC1Q73EU
4-HBA
4-hydroxy benzoic acid
4-hydroxy-benzoic acid
4-Hydroxybenzoate, III
4-hydroxybenzoi c acid
4-hydroxyl benzoic acid
benzoicacid,4-hydroxy-
SCHEMBL4110
AC1L18K3
AC1Q1H26
Acido p-idrossibenzoico [Italian]
KSC173K8H
p-Oxybenzoesaure [German]
phenol derivative, 8
ACMC-209sel
Benzoic acid, p-hydroxy
LR-68
NSC4961
PubChem16819
BDBM26194
HMDB00500
JG8Z55Y12H
Kyselina 4-hydroxybenzoova [Czech]
WLN: QVR DQ
AC-008
AM87513
Benzoic acid, 4-hydroxy
BIDD:ER0706
CHEMBL441343
DB04242
NE10208
RP20404
bmse000092
bmse000583
C00156
CCRIS 8812
HSDB 7233
UNII-JG8Z55Y12H
ZINC332752
4-Hydroxybenzoic acid, pharmaceutical secondary standard; traceable to USP
AK106263
BBL011981
BC228180
Benzoic acid, p-hydroxy-
CS-D1180
DNC008509
DTXSID3026647
NSC 4961
NSC-4961
OR034017
OR182934
OR383012
SBB040549
STL138745
UNII-I3P9R8317T component FJKROLUGYXJWQN-UHFFFAOYSA-N
CHEBI:30763
DSSTox_CID_6647
4CN-0919
AB1002080
AJ-19561
AN-16204
ANW-41083
Benzoic acid, 4-hydroxy-
DSSTox_GSID_26647
KB-39154
LS-37525
SC-16333
ST2411467
TRA0058557
BB_NC-2308
DSSTox_RID_78173
MFCD00002547
4-Hydroxybenzoic acid, certified reference material, TraceCERT(R)
AI3-01003
RTR-007731
ST50210584
AKOS000119033
I04-1478
I14-7358
J-660066
Salicylic acid Related Compound A, United States Pharmacopeia (USP) Reference Standard
W-100004
FT-0618695
99-96-7
4-Hydroxybenzoic acid, >=99%, FG
Tox21_202342
Tox21_303301
F2191-0237
Z1259273385
CAS-99-96-7
4-Hydroxybenzoic acid, ReagentPlus(R), >=99%
MCULE-1367764897
NCGC00166040-01
NCGC00166040-02
NCGC00257058-01
NCGC00259891-01
4-Hydroxybenzoic acid, ReagentPlus(R), 99%
EINECS 202-804-9
4-Hydroxybenzoic acid, 98% 250g
4-Hydroxybenzoic acid, Vetec(TM) reagent grade, 99%
MolPort-000-871-606
44643-EP2281819A1
44643-EP2292619A1
44643-EP2298735A1
44643-EP2305659A1
44643-EP2311809A1
44643-EP2311818A1
AE-848/32195059
114-63-6 (mono-hydrochloride salt)
194587-EP2371808A1
BENZOIC-CARBOXY-13C ACID, 4-HYDROXY- (9CI)
16782-08-4 (mono-potassium salt)
4-Hydroxybenzoic acid, puriss., >=99.0% (T)
46DD083D-BFD3-4CE1-B2D9-6C6D5FEFD3D9
InChI=1/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10
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
Molweight138.122
LogP1.33
Atoms16
Bonds16
H-bond Acceptor3
H-bond Donor2
Chemical Classificationcarboxylic acids benzenoids alcohols

mVOC Specific Details

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

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiAgaricus Bisporus (brown)nanortheast PortugalReis et al., 2012
FungiAgaricus Bisporus (white)nanortheast PortugalReis et al., 2012
FungiCoprinus Comatusscavengers of peroxy radicalsSerbian pharmaciesStilinović et al., 2014
FungiCordyceps Sinensisscavengers of peroxy radicalsSerbian pharmaciesStilinović et al., 2014
FungiGanoderma Lucidumnanortheast PortugalHeleno et al., 2012
FungiInonotus ObliquusnaKoreaKim et al., 2008
FungiLentinula Edodesnanortheast PortugalReis et al., 2012
FungiPhellinus LinteusnaKoreaKim et al., 2008
FungiPleurotus Eryngiinanortheast PortugalReis et al., 2012
FungiPleurotus Ostreatusnanortheast PortugalReis et al., 2012
FungiSparassis CrispanaKoreaKim et al., 2008
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiAgaricus Bisporus (brown)MMN-mediumHPLC/PADYes
FungiAgaricus Bisporus (white)MMN-mediumHPLC/PADYes
FungiCoprinus ComatusnaLC-MS/MSYes
FungiCordyceps SinensisnaLC-MS/MSYes
FungiGanoderma Lucidumsolid MMN culture medium, liquid MMN culture medium, PDA culture mediumHPLC-DAD-MSYes
FungiInonotus ObliquusnaHPLCYes
FungiLentinula EdodesMMN-mediumHPLC/PADYes
FungiPhellinus LinteusnaHPLCYes
FungiPleurotus EryngiiMMN-mediumHPLC/PADYes
FungiPleurotus OstreatusMMN-mediumHPLC/PADYes
FungiSparassis CrispanaHPLCYes


3,4-dihydroxybenzoic Acid

Mass-Spectra

Compound Details

Synonymous names
protocatechuate
Protacatechuic Acid
protocatechuic acid
Protocatechuic acid polymer
Protocatechuic acid, primary pharmaceutical reference standard
Protocatehuic acid
YQUVCSBJEUQKSH-UHFFFAOYSA-N
beta-Resorcylate
b-Resorcylate
Oxidative polymer of protocatechuic acid
1ykp
4fht
AC1Q5TRL
Pyrocatechol-4-carboxylic Acid
3,4-Dihydroxybenzoicacid
Catechol-4-carboxylic Acid
3,4-dihydroxybenzoes
3,4-DIACETOXY-BENZOICACID
3,4-DIHYDROXYBENZOIC ACID
4,5-Dihydroxybenzoic acid
AC1L18F1
AC1Q732Z
KSC486M3D
ACMC-209scu
CHEMBL37537
cid_72
CP0105
SCHEMBL39435
36R5QJ8L4B
CTK3I6631
HMDB01856
N2466
ZINC13246
3,4-Dihydroxybenzoic acid, analytical standard
ACT07872
DB03946
NSC16631
Protocatechuic acid (M1)
Protocatechuic acid, United States Pharmacopeia (USP) Reference Standard
RP21802
3, 4-Dihydroxybenzoic acid
3,4-Dihydroxy Benzoic Acid
3,4-dihydroxy-benzoic acid
3,4-Dihydroxybenzoate, VIII
bmse000328
C00230
CCRIS 6291
HMS2270A17
KUC104409N
UNII-36R5QJ8L4B
4-Carboxy-1,2-dihydroxybenzene
AC-9617
BBL012232
BT000176
CS-6092
DTXSID4021212
HY-N0294
LS-7685
OR021858
OR382759
SBB061371
STL163570
CHEBI:36062
D-3487
DSSTox_CID_1212
M-3133
3,4-dihydroxybenzoic acid (protocatechuic acid)
AB0008267
AB1002236
AJ-08357
AK-47644
ANW-41020
BR-47644
DSSTox_GSID_21212
KB-28323
NSC 16631
NSC-16631
SC-46684
ST2417248
TRA0078616
ACN-S002778
BB_NC-2256
BDBM50100861
DSSTox_RID_76012
MFCD00002509
AM20060767
CCG-207950
DB-021903
KB-234038
RTR-032902
ST50824448
TR-032902
AKOS000119632
I01-2896
BRN 1448841
FT-0600028
KSC-10-128
MLS000737807
SMR000528167
99-50-3
Benzoic acid, 3,4-dihydroxy-
Tox21_200167
CAS-99-50-3
MCULE-8964889860
NCGC00246757-01
NCGC00246757-02
NCGC00257721-01
EINECS 202-760-0
MolPort-000-881-444
3,4-Dihydroxybenzoic acid, 97% 25g
AE-562/40524392
Benzoic acid, 3,4-dihydroxy- (9CI)
3,4-Dihydroxybenzoic acid, Vetec(TM) reagent grade, 97%
3,4-Dihydroxybenzoic acid, >=97.0% (T)
976C8CCE-B25D-4E0A-9A6F-3CEEA7A6964F
InChI=1/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11
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
Molweight154.121
LogP1.02
Atoms17
Bonds17
H-bond Acceptor4
H-bond Donor3
Chemical Classificationcarboxylic acids alcohols benzenoids

mVOC Specific Details

MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiAgaricus BisporusnaKoreaKim et al., 2008
FungiAgaricus Bisporus (brown)nanortheast PortugalReis et al., 2012
FungiAgaricus BlazeinaKoreaKim et al., 2008
FungiCoprinus Comatusscavengers of peroxy radicalsSerbian pharmaciesStilinović et al., 2014
FungiCordyceps Sinensisscavengers of peroxy radicalsSerbian pharmaciesStilinović et al., 2014
FungiCoriolus Versicolorscavenging abilityFruska Gora low mountain chain, northern SerbiaKaraman et al., 2010.
FungiFlammulina VelutipesnaKoreaKim et al., 2008
FungiGanoderma Applanatumscavenging abilityFruska Gora low mountain chain, northern SerbiaKaraman et al., 2010.
FungiGanoderma LucidumnaKoreaKim et al., 2008
FungiInonotus ObliquusnaKoreaKim et al., 2008
FungiLaetiporus Sulphureusscavenging abilityFruska Gora low mountain chain, northern SerbiaKaraman et al., 2010.
FungiLentinula Edodesnanortheast PortugalReis et al., 2012
FungiLentinus EdodesnaKoreaKim et al., 2008
FungiMeripilus Giganteusscavenging abilityFruska Gora low mountain chain, northern SerbiaKaraman et al., 2010.
FungiPanus Tigrinusscavenging abilityFruska Gora low mountain chain, northern SerbiaKaraman et al., 2010.
FungiPhellinus LinteusnaKoreaKim et al., 2008
FungiPleurotus Eryngiinanortheast PortugalReis et al., 2012
FungiPleurotus Ostreatusnanortheast PortugalReis et al., 2012
FungiSparassis CrispanaKoreaKim et al., 2008
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiAgaricus BisporusnaHPLCYes
FungiAgaricus Bisporus (brown)MMN-mediumHPLC/PADYes
FungiAgaricus BlazeinaHPLCYes
FungiCoprinus ComatusnaLC-MS/MSYes
FungiCordyceps SinensisnaLC-MS/MSYes
FungiCoriolus VersicolornaHPLCYes
FungiFlammulina VelutipesnaHPLCYes
FungiGanoderma ApplanatumnaHPLCYes
FungiGanoderma LucidumnaHPLCYes
FungiInonotus ObliquusnaHPLCYes
FungiLaetiporus SulphureusnaHPLCYes
FungiLentinula EdodesMMN-mediumHPLC/PADYes
FungiLentinus EdodesnaHPLCYes
FungiMeripilus GiganteusnaHPLCYes
FungiPanus TigrinusnaHPLCYes
FungiPhellinus LinteusnaHPLCYes
FungiPleurotus EryngiiMMN-mediumHPLC/PADYes
FungiPleurotus OstreatusMMN-mediumHPLC/PADYes
FungiSparassis CrispanaHPLCYes


Benzene-1,2,3-triol

Mass-Spectra

Compound Details

Synonymous names
Benzenetriol
pyrogallol
Pyrogallol polymer
WQGWDDDVZFFDIG-UHFFFAOYSA-N
pyrogallic acid
Piral
Pyro
Pyrogallol, analytical standard
PYROP
fourrine PG
GMN
PYG
Pyrogallol;
Fouramine Brown AP
AC1L1AMQ
AC1Q7AKK
fouramine base ap
PYROGALLOL, ACS
Pyrogallol, ACS reagent
1,3-Trihydroxybenzen
1,3-Trihydroxybenzene
fourrine 85
2,3-Dihydroxyphenol
ACMC-1AG9D
SCHEMBL3532
1,3-Benzenetriol
K567
KSC226I6T
Pyrogallol [NF]
CP0116
NSC5035
Pyrogallol, 98%
01Y4A2QXY0
CTK1C6469
H0854
HSDB 794
P0570
CHEMBL307145
CI Oxidation Base 32
RP19671
STR08708
1,2,3-Trihydroxybenzen
1,2,3-trihydroxybenzene
A15863
C01108
CCRIS 1940
Pyrogallol [NF X]
Pyrogallol, Vetec(TM) reagent grade
UNII-01Y4A2QXY0
ZINC330141
BBL011607
BC202160
DNC011451
DTXSID6025983
LS-1870
NSC 5035
NSC-5035
OR034539
OR261576
SBB060422
STL163335
ZB010488
1,2,3-benzenetriol
Benzene,2,3-trihydroxy-
CHEBI:16164
DSSTox_CID_5983
WLN: QR BQ CQ
4CN-0755
AB1002307
AC-11384
AJ-19292
AK-72995
AN-24124
ANW-38873
BP-12538
BR-72995
CI 76515
DA-40956
DSSTox_GSID_25983
KB-09981
Pyrogallol, ACS reagent, >=99%
SC-26747
ST2412633
TL8005703
1,2,3-TRIHYDROXY-BENZENE
BB_SC-6919
BDBM50031472
DSSTox_RID_77980
MFCD00002192
ZINC00330141
AI3-00709
KB-204606
RTR-027566
ST51046603
TR-027566
1,2,3-Trihydroxybenzene, XIV
AKOS000120163
benzene-1,2,3-triol
I01-4451
Pyrogallol, >=98% (HPLC)
W-104009
BRN 0907431
C.I. Oxidation Base 32
FT-0606230
MLS001066376
Pyrogallol, p.a., ACS reagent
SMR000471842
87-66-1
Tox21_111143
Tox21_202373
1,2,3-Trihydroxybenzen [Czech]
F0001-2163
Pyrogallol, JIS special grade, >=99.0%
C.I. Oxidation Base 32
C.I. 76515
CAS-87-66-1
Pyrogallol, SAJ first grade, >=98.0%
Benzene, 1,2,3-trihydroxy-
MCULE-6282052463
NCGC00091507-01
NCGC00091507-02
NCGC00091507-03
NCGC00259922-01
EINECS 201-762-9
35296-77-6
6328-EP2292597A1
6328-EP2305685A1
6328-EP2305825A1
MolPort-001-786-773
Pyrogallol, purum, >=98.0% (HPLC)
AB-131/40221933
Pyrogallol, ACS, 99.0% min. 10g
4-06-00-07327 (Beilstein Handbook Reference)
2,2',2'-[1,2,3-BENZENE-TRIYLTRIS(OXY)]TRIS[N,N,N-TRIETHYLETHANAMINIUM]
InChI=1/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9
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
Molweight126.111
LogP1.06
Atoms15
Bonds15
H-bond Acceptor3
H-bond Donor3
Chemical Classificationalcohols benzenoids

mVOC Specific Details

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

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiAgaricus BisporusnaKoreaKim et al., 2008
FungiAgaricus BlazeinaKoreaKim et al., 2008
FungiFlammulina VelutipesnaKoreaKim et al., 2008
FungiGanoderma LucidumnaKoreaKim et al., 2008
FungiPhellinus LinteusnaKoreaKim et al., 2008
FungiSparassis CrispanaKoreaKim et al., 2008
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiAgaricus BisporusnaHPLCYes
FungiAgaricus BlazeinaHPLCYes
FungiFlammulina VelutipesnaHPLCYes
FungiGanoderma LucidumnaHPLCYes
FungiPhellinus LinteusnaHPLCYes
FungiSparassis CrispanaHPLCYes