Results for:
PubChem ID: 135

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