Results for:
Species: Agaricus bisporus (white)

(E)-3-phenylprop-2-enoic Acid

Mass-Spectra

Compound Details

Synonymous names
PHENYLETHYLENECARBOXYLIC ACID
Benzenepropenoic acid
Benzylideneacetic acid
Acidum cinnamylicum
Benzeneacrylic acid
Zimtsaeure
Phenylacrylic acid
WBYWAXJHAXSJNI-VOTSOKGWSA-N
Cinnamylic acid
Isocinnamic acid
PhCH=CHCO2H
trans-beta-Carboxystyrene
trans-Cinnamate
trans-Zimtsaeure
beta-Phenylacrylic acid
CINNAMIC ACID
trans-b-Carboxystyrene
Cinnamic Acid Natural
trans-3-Phenylpropensaeure
trans cinnamic acid
TRANS-CINNAMIC ACID
Zimtsaeure | trans-Cinnamate
3-Phenylpropenoic acid
trans-3-Phenylacrylate
3-Phenylacrylic acid
E-Cinnamic Acid
t-Cinnamic acid
trans-3-Phenylacrylic acid
trans-Cinnamic acid, analytical standard
AC1L9GI1
AC1Q5T9E
AC1Q71HQ
E-3-phenylpropenoic acid
Zimtsaeure [German]
Kyselina skoricove [Czech]
SCHEMBL1332
trans-.beta.-Carboxystyrene
.beta.-Phenylacrylic acid
GTPL3203
M182
(E)-cinnamate
CHEMBL27246
Cinnamic acid (natural)
NSC9189
PubChem13612
BDBM16430
HMDB00930
N1877
tert-.beta.-Phenylacrylic acid
AS07055
BIDD:ER0586
LS00072
NE10311
NSC44010
RP17351
STR00363
WLN: QV1U1R
(E)-Cinnamic acid
3-Phenyl-2-propenoic acide
3-phenyl-2E-propenoic acid
bmse000124
C00423
C10438
CCRIS 3190
Cinnamic acid, E-
trans-3-Phenyl-2-propenoate
trans-Cinnamic acid, >=99%
U14A832J8D
(E)-3-Phenylacrylate
3-Phenyl-2-propenoic acid
3-phenylprop-2-enoic acid
AK114507
BT000153
DTXSID5022489
LS-2626
NSC 9189
NSC-9189
NSC623441
OR034426
OR195269
SBB028745
ST097455
STK286093
trans-Cinnamic acid, 97%
trans-Cinnamic acid, 99%
A833631
CHEBI:27386
CHEBI:35697
Cinnamic acid, United States Pharmacopeia (USP) Reference Standard
DSSTox_CID_2489
trans-3-Phenyl-2-propenoic acid
UNII-U14A832J8D
(E)-3-Phenylacrylic acid
4CN-0914
AB1002037
AJ-68078
AK-47839
AN-21994
AN-23168
BP-20203
DSSTox_GSID_22489
KB-61966
KB-76099
LS-54015
NSC 44010
NSC-44010
SC-24646
DSSTox_RID_76603
MFCD00004369
ZINC16051516
(2E)-3-phenylacrylic acid
AI3-00891
AI3-23709
CCG-214473
DB-003797
NSC-623441
RTR-005227
RTR-021011
ST24024695
TR-005227
TR-021011
AKOS000118871
I01-8768
Q-100150
S01-0256
W-105037
(E)-3-phenyl-acrylic acid
BRN 0507757
BRN 1905952
FEMA No. 2288
FT-0623829
FT-0655071
trans-Cinnamic acid, >=99%, FG
Cinnamic acid, (E)-
Tox21_112279
Tox21_302137
(E)-3-phenylprop-2-enoate
140-10-3
621-82-9
F2191-0134
(2E)-2-Phenyl-2-propenoate
(2E)-3-Phenyl-2-propenoate
(E)-3-Phenyl-2-propenoic acid
(E)-3-phenylprop-2-enoic acid
9045-22-1
NCGC00165979-01
NCGC00255114-01
AB00374254-03
CAS-140-10-3
EINECS 205-398-1
EINECS 210-708-3
(2E)-2-Phenyl-2-propenoic acid
(2E)-3-Phenyl-2-propenoic acid
(2E)-3-phenylprop-2-enoic acid
63938-16-9
SR-05000002380
trans-Cinnamic acid, 99% 100g
MolPort-000-881-745
trans-Cinnamic acid, natural, >=99%, FCC, FG
SR-05000002380-1
trans-Cinnamic acid, purum, >=99.0% (T)
2-Propenoic acid, 3-phenyl-, (E)-
4-09-00-02002 (Beilstein Handbook Reference)
2-Propenoic acid, 3-phenyl-, (2E)-
1BE36587-A165-4142-9340-18FFE3E03426
InChI=1/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6
IUPAC name(E)-3-phenylprop-2-enoic acid
SMILESC1=CC=C(C=C1)C=CC(=O)O
InchiInChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+
FormulaC9H8O2
PubChem ID444539
Molweight148.161
LogP2.14
Atoms19
Bonds19
H-bond Acceptor2
H-bond Donor1
Chemical ClassificationBenzenoids Acids Alkenes carboxylic acids

mVOC Specific Details

MS-Links
MS-MS Spectrum 179668
MS-MS Spectrum 201728
MS-MS Spectrum 4932 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Negative
MS-MS Spectrum 4925 - LC-ESI-QQ (API3000, Applied Biosystems) 20V Negative
MS-MS Spectrum 4926 - LC-ESI-QQ (API3000, Applied Biosystems) 30V Negative
MS-MS Spectrum 182001
MS-MS Spectrum 1325 - Quattro_QQQ 25V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 179667
MS-MS Spectrum 182003
MS-MS Spectrum 4924 - LC-ESI-QQ (API3000, Applied Biosystems) 10V Negative
MS-MS Spectrum 1324 - Quattro_QQQ 10V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 4927 - LC-ESI-QQ (API3000, Applied Biosystems) 40V Negative
MS-MS Spectrum 4928 - LC-ESI-QQ (API3000, Applied Biosystems) 50V Negative
MS-MS Spectrum 201727
MS-MS Spectrum 201729
MS-MS Spectrum 4931 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Positive
MS-MS Spectrum 179669
MS-MS Spectrum 182002
MS-MS Spectrum 1326 - Quattro_QQQ 40V Positive delivery=Flow_Injection analyzer=Triple_Quad
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
FungiAgaricus BlazeinaKoreaKim et al., 2008
FungiBjerkandera Adustan/aSchulz and Dickschat, 2007
FungiGanoderma Lucidumnanortheast PortugalHeleno et al., 2012
FungiLentinula Edodesnanortheast PortugalReis et al., 2012
FungiPleurotus Eryngiinanortheast PortugalReis et al., 2012
FungiPleurotus Ostreatusnanortheast PortugalReis et al., 2012
Fungi Stereum SubpileatumBirkinshaw et al 1957
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiAgaricus Bisporus (brown)MMN-mediumHPLC/PADYes
FungiAgaricus Bisporus (white)MMN-mediumHPLC/PADYes
FungiAgaricus BlazeinaHPLCYes
FungiBjerkandera Adustan/an/a
FungiGanoderma Lucidumsolid MMN culture medium, liquid MMN culture medium, PDA culture mediumHPLC-DAD-MSYes
FungiLentinula EdodesMMN-mediumHPLC/PADYes
FungiPleurotus EryngiiMMN-mediumHPLC/PADYes
FungiPleurotus OstreatusMMN-mediumHPLC/PADYes
Fungi Stereum Subpileatumno


(E)-3-(4-hydroxyphenyl)prop-2-enoic Acid

Mass-Spectra

Compound Details

Synonymous names
hydroxycinnamate
p-Hydroxyphenylacrylate
4-Hydroxyphenylpropenoate
Hydroxycinnamic acid
Naringeninic acid
NGSWKAQJJWESNS-ZZXKWVIFSA-N
p-Hydroxycinnamate
p-Hydroxyphenylacrylic acid
4-Hydroxycinnamicacid
p-Caumaric acid dehydrogenation homopolymer
trans-p-Hydroxycinnamate
4-Hydroxycinnamate
4'-Hydroxycinnamate
Coumaric Acid
p-Hydroxy-cinnamicacid
p-Hydroxycinnamic acid
Para coumarate
Para-Coumarate
AC1LCUFZ
4'-hydroxycinnamic acid
p-Cumarate
Para coumaric acid
Para-Coumaric acid
trans-4-hydroxycinnamate
trans-p-Hydroxycinnamic acid
4-Hydroxycinamic acid
4-Hydroxycinnamic acid
4qem
trans-p-coumarate
4-coumarate
4-Hydroxy cinnamate
p-coumaric acid
p-Cumaric acid
p-Hydroxy-cinnamic acid
P-HYDROXYL CINNAMIC ACID
trans-4-Hydroxycinnamic acid
trans-p-Coumarinic acid
4f8j
IBS9D1EU3J
p-Coumaric acid, primary pharmaceutical reference standard
p-Coumaric acid,trans
trans-p-Coumaric acid
4-Coumaric acid
E-4-Hydroxycinnamic Acid
p-Hydroxycinnamic acid, trans
trans-p-Cumaric Acid
4-hydroxy cinnamic acid
C9H8O3
PubChem8247
UNII-IBS9D1EU3J
AC1Q5T95
AC1Q71H0
BDBM4374
beta-[4-Hydroxyphenyl]acrylate
GTPL5787
trans-4-coumaric acid
trans-p-Coumaric acid, analytical standard
b-[4-Hydroxyphenyl]acrylate
CHEMBL66879
p-Coumaric acid, trans
PubChem24323
SCHEMBL39106
beta-(4-Hydroxyphenyl)acrylic acid
beta-[4-Hydroxyphenyl]acrylic acid
HMDB02035
N1817
ZINC39811
AN-287
AS03322
DB04066
LS30305
NSC59260
RP09062
RP17402
(E)-p-Hydroxycinnamic acid
3-(4-hydroxyphenyl)acrylate
b-[4-Hydroxyphenyl]acrylic acid
bmse000150
bmse000591
bmse010208
C00811
Cinnamic acid, p-hydroxy-
HMS1409E10
AK134594
BBL012226
COUMARIC ACID, TRANS-P-
DNC010454
DTXSID6064660
MP-2217
NSC674321
OR001906
OR335545
OR335546
SBB007613
ST093691
STL163567
(E)-4-hydroxycinnamic acid
3-(4-hydroxyphenyl)acrylic acid
CHEBI:32374
CHEBI:36090
p-hydroxycinnamic acid (M4)
(E)-p-Coumaric acid
4CN-0926
AC-10318
AJ-08911
AK-26304
AKOS BAR-2479
AX8022446
BCP9001042
BP-13278
BR-26304
KB-72564
LS-54111
LS-54112
NSC 59260
NSC-59260
SC-25929
SC-65982
ST2402517
TL8005115
ATTERCOP-CHM AT113965
BB_NC-2249
MFCD00004399
RARECHEM BK HW 0163
ZX-AT011614
AM20050138
NSC 674321
NSC-674321
RTR-017943
RTR-023948
ST24022578
TC-164240
TIMTEC-BB SBB007613
TR-017943
TR-023948
.beta.-[4-Hydroxyphenyl]acrylic acid
AKOS 221-47
AKOS000120685
I01-9546
I01-9648
I04-0102
Q-100560
W-104438
BRN 2207381
BRN 2207383
FT-0618278
FT-0623944
FT-0649249
FT-0650655
MLS001066419
SMR000112201
LABOTEST-BB LT00452637
LABOTEST-BB LT03329617
3-(4-Hydroxyphenyl)-2-propenoate
501-98-4
F2191-0188
3-(4-Hydroxyphenyl)-2-propenoic acid
3-(4-hydroxyphenyl)prop-2-enoic acid
4-coumaric acid, (E)-isomer
4501-31-9
7400-08-0
Cinnamic acid, 4-hydroxy-, trans-
NCGC00246974-01
EINECS 231-000-0
(E)-3-(4-Hydroxyphenyl)acrylic acid
50940-26-6
OTAVA-BB 7020400347
(2E)-3-(4-hydroxyphenyl)acrylic acid
MolPort-000-860-894
MolPort-004-288-351
p-Coumaric acid, >=98.0% (HPLC)
2-Propenoic acid, 3-(4-hydroxyphenyl)-
AE-562/40414679
Cinnamic acid, p-hydroxy-, (E)-
(E)-3-(4-HYDROXY-PHENYL)-ACRYLIC ACID
2-Propenoic acid, 3-(4-hydroxyphenyl)-, homopolymer
(E)-3-(4-Hydroxyphenyl)-2-propenoic acid
(E)-3-(4-hydroxyphenyl)prop-2-enoic acid
(E)-3-[4-hydroxyphenyl]-2-propenoic acid
(2E)-3-(4-Hydroxyphenyl)-2-propenoic acid
(2E)-3-(4-hydroxyphenyl)prop-2-enoic acid
(2E)-3-(4-Hydroxyphenyl)-2-propenoic acid #
0-10-00-00297 (Beilstein Handbook Reference)
4-10-00-01005 (Beilstein Handbook Reference)
0C1BFF2D-2CF7-4FC1-9F76-3268C2C7F783
2-Propenoic acid, 3-(4-hydroxyphenyl)-, (E)-
2-Propenoic acid, 3-(4-hydroxyphenyl)-, (Z)-
2-propenoic acid, 3-(4-hydroxyphenyl)-, (2E)-
2-Propenoic acid, 3-(4-hydroxyphenyl)-, (E)- (9CI)
InChI=1/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3
IUPAC name(E)-3-(4-hydroxyphenyl)prop-2-enoic acid
SMILESC1=CC(=CC=C1C=CC(=O)O)O
InchiInChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+
FormulaC9H8O3
PubChem ID637542
Molweight164.16
LogP1.83
Atoms20
Bonds20
H-bond Acceptor3
H-bond Donor2
Chemical ClassificationBenzenoids Alcohols Ketones Alkenes carboxylic acids phenylpropanoids

mVOC Specific Details

MS-Links
MS-MS Spectrum 6490 - LC-ESI-QQ (API3000, Applied Biosystems) 50V Negative
MS-MS Spectrum 6489 - LC-ESI-QQ (API3000, Applied Biosystems) 40V Negative
MS-MS Spectrum 179818
MS-MS Spectrum 6487 - LC-ESI-QQ (API3000, Applied Biosystems) 20V Negative
MS-MS Spectrum 6485 - EI-B (HITACHI M-52) Positive
MS-MS Spectrum 226625
MS-MS Spectrum 179819
MS-MS Spectrum 6492 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Positive
MS-MS Spectrum 6495 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) 30V Negative
MS-MS Spectrum 179817
MS-MS Spectrum 182152
MS-MS Spectrum 226626
MS-MS Spectrum 6488 - LC-ESI-QQ (API3000, Applied Biosystems) 30V Negative
MS-MS Spectrum 6486 - LC-ESI-QQ (API3000, Applied Biosystems) 10V Negative
MS-MS Spectrum 182151
MS-MS Spectrum 182153
MS-MS Spectrum 6493 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Negative
MS-MS Spectrum 6494 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Negative
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
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 Applanatumscavenging abilityFruska Gora low mountain chain, northern SerbiaKaraman et al., 2010.
FungiPleurotus Eryngiinanortheast PortugalReis et al., 2012
FungiPleurotus Ostreatusnanortheast PortugalReis et al., 2012
FungiSparassis CrispanaKoreaKim et al., 2008
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiAgaricus Bisporus (white)MMN-mediumHPLC/PADYes
FungiCoprinus ComatusnaLC-MS/MSYes
FungiCordyceps SinensisnaLC-MS/MSYes
FungiGanoderma ApplanatumnaHPLCYes
FungiPleurotus EryngiiMMN-mediumHPLC/PADYes
FungiPleurotus OstreatusMMN-mediumHPLC/PADYes
FungiSparassis CrispanaHPLCYes


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


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