Results for:
PubChem ID: 7456

Methyl 4-hydroxybenzoate

Mass-Spectra

Compound Details

Synonymous names
Methyl 4-hydroxybenzoate
METHYLPARABEN
99-76-3
Methyl paraben
Methyl p-hydroxybenzoate
Nipagin
Methyl parahydroxybenzoate
Tegosept M
Moldex
Maseptol
Preserval M
Methaben
Metoxyde
Preserval
Metaben
Paridol
Septos
Solbrol
Methyl butex
p-Hydroxybenzoic acid methyl ester
p-Methoxycarbonylphenol
Benzoic acid, 4-hydroxy-, methyl ester
Methyl chemosept
p-Carbomethoxyphenol
4-Hydroxybenzoic acid methyl ester
Methyl parasept
Nipagin M
Aseptoform
Methylben
Abiol
Methyl-p-hydroxybenzoate
Methyl p-oxybenzoate
Solbrol M
4-(Methoxycarbonyl)phenol
4-Hydroxybenzoic acid, methyl ester
FEMA No. 2710
Killitol
p-Hydroxybenzoic methyl ester
FEMA Number 2710
Methyl ester of p-hydroxybenzoic acid
p-Oxybenzoesauremethylester
Methylparaben e218
NSC 3827
MFCD00002352
CCRIS 3946
Benzoic acid, p-hydroxy-, methyl ester
HSDB 1184
Methyl paraben (e218)
methyl 4- hydroxybenzoate
Methyl-d3Paraben
UNII-A2I8C7HI9T
NSC-3827
p-Hydroxybenzoic acid, methyl ester
EINECS 202-785-7
A2I8C7HI9T
EPA Pesticide Chemical Code 061201
NSC-406127
BRN 0509801
methyl hydroxybenzoate
DTXSID4022529
INS number 218
CHEBI:31835
Methylis hydroxybenzoas
AI3-01336
INS-218
4-HYDROXY-BENZOIC ACID METHYL ESTER
Methylester kyseliny p-hydroxybenzoove
E218
CHEMBL325372
DTXCID402529
INS NO.218
E-218
NSC3827
EC 202-785-7
4-Hydroxybenzoic acid-methyl ester
NCGC00159376-02
NCGC00159376-04
E 218
METHYLPARABEN (II)
METHYLPARABEN [II]
WLN: QR DVO1
METHYLPARABEN (USP-RS)
METHYLPARABEN [USP-RS]
Methylparaben [USAN]
Caswell No. 573PP
4-Hydroxybenzoic acid-methyl ester 1000 microg/mL in Acetonitrile
METHYL HYDROXYBENZOATE (MART.)
METHYL HYDROXYBENZOATE [MART.]
CAS-99-76-3
SMR000036660
METHYL PARAHYDROXYBENZOATE (EP MONOGRAPH)
METHYL PARAHYDROXYBENZOATE [EP MONOGRAPH]
METHYL SALICYLATE IMPURITY C (EP IMPURITY)
METHYL SALICYLATE IMPURITY C [EP IMPURITY]
p-Oxybenzoesauremethylester [German]
Methylparaben [USAN:NF]
PROPYL HYDROXYBENZOATE IMPURITY B (EP IMPURITY)
PROPYL HYDROXYBENZOATE IMPURITY B [EP IMPURITY]
Metagin
METHYL4-HYDROXYBENZOATE
Lexgard M
Paraben M
Methylester kyseliny p-hydroxybenzoove [Czech]
(Methyl Paraben)
Methylparaben, NF
Methylparaben, FCC
4-carbomethoxyphenol
Methylparaben (NF)
Methylparaben (TN)
Solparol (Salt/Mix)
methyl 4-hydoxybenzoate
methyl 4 hydroxybenzoate
methyl 4-hydroxylbenzoate
methyl 4-hydroxy-benzoate
methyl-4-hydroxy-benzoate
Methyl 4-?Hydroxybenzoate
METHYLPARABEN [MI]
Preserval MS (Salt/Mix)
bmse010009
methyl (4-hydroxy)benzoate
METHYLPARABEN [FCC]
cid_7456
SCHEMBL4440
isLeaf Tattoo Eyebrow Brown
METHYLPARABEN [HSDB]
METHYLPARABEN [INCI]
METHYLPARABEN [VANDF]
MLS001304047
MLS001304187
BIDD:ER0241
4-hydroxybenzoate methyl ester
Methyl 4-Hydroxybenzoate,(S)
INS No. 218
METHYL PARABEN [VANDF]
METHYLPARABEN [WHO-DD]
AMY901
GTPL6273
Methyl parahydroxybenzoate (TN)
4-Hydroxybenzoic acid methylester
methyl 4-hydroxybenzenecarboxylate
HMS2883I08
Methyl Paraben, analytical standard
Methyl parahydroxybenzoate (JP17)
4-hydroxy benzoic acid methyl ester
CS-D1181
HY-N0349
Tox21_111616
Tox21_202318
Tox21_300009
BBL005648
BDBM50209100
CK1194
NSC406127
s3985
STK802470
AKOS000119910
Tox21_111616_1
CCG-266228
DB14212
MCULE-5368262482
METHYL HYDROXYBENZOATE [WHO-IP]
METHYL P-HYDROXYBENZOATE [FHFI]
METHYL PARAHYDROXYBENZOATE [JAN]
USEPA/OPP Pesticide Code: 061201
Methyl 4-hydroxybenzoate, >=99%, FCC
NCGC00159376-03
NCGC00159376-05
NCGC00159376-06
NCGC00253939-01
NCGC00259867-01
SY006626
Methyl 4-?Hydroxybenzoate(Methyl Paraben)
BENZOIC ACID,4-HYDROXY,METHYL ESTER
DB-080628
H0216
M2206
Methyl 4-hydroxybenzoate, analytical standard
Methyl 4-hydroxybenzoate, p.a., 98-102%
NS00001849
EN300-15481
isLeaf Long Lasting Waterproof Eyeliner Black
isLeaf Long Lasting Waterproof Eyeliner Brown
METHYLIS HYDROXYBENZOAS [WHO-IP LATIN]
D01400
Methyl 4-hydroxybenzoate, USP, 98.0-102.0%
A846079
Q229987
Q-200479
Methyl 4-hydroxybenzoate, SAJ first grade, >=98.0%
Methyl 4-hydroxybenzoate, tested according to Ph.Eur.
Z19674820
F1908-0119
Methyl 4-hydroxybenzoate, BioXtra, >=99.0% (titration)
Methylparaben, certified reference material, TraceCERT(R)
Methyl 4-hydroxybenzoate, ReagentPlus(R), >=99.0%, crystalline
Methylparaben, United States Pharmacopeia (USP) Reference Standard
InChI=1/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H
Methyl 4-hydroxybenzoate, BioReagent, suitable for insect cell culture
Methyl parahydroxybenzoate, European Pharmacopoeia (EP) Reference Standard
Methylparaben, Pharmaceutical Secondary Standard; Certified Reference Material
Microorganism:

Yes

IUPAC namemethyl 4-hydroxybenzoate
SMILESCOC(=O)C1=CC=C(C=C1)O
InchiInChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3
FormulaC8H8O3
PubChem ID7456
Molweight152.15
LogP2
Atoms11
Bonds2
H-bond Acceptor3
H-bond Donor1
Chemical Classificationaromatic compounds phenols esters benzenoids
CHEBI-ID31835
Supernatural-IDSN0217790

mVOC Specific Details

Boiling Point
DegreeReference
270.5 deg C (decomposes)Haynes, W.M. (ed.). CRC Handbook of Chemistry and Physics. 95th Edition. CRC Press LLC, Boca Raton: FL 2014-2015, p. 3-376
Volatilization
The Henry's Law constant for methylparaben is estimated as 2.2X10-9 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that methylparaben is expected to be essentially nonvolatile from water and moist soil surfaces(2). Methylparaben is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 2.4X10-4 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) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of Nov 2, 2016: http://www2.epa.gov/tsca-screening-tools
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of methylparaben can be estimated to be 87(SRC). According to a classification scheme(2), this estimated Koc value suggests that methylparaben is expected to have high mobility in soil. The estimated pKa of methylparaben is 8.5(3), indicating that this compound will exist partially in the anion form in the environment and anions generally do not adsorb more strongly to soils containing organic carbon and clay than their neutral counterparts(4).
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of Nov 2, 2016: http://www2.epa.gov/tsca-screening-tools (2) Swann RL et al; Res Rev 85: 17-28 (1983) (3) ACE; ACE and JChem acidity and basicity calculator. ACE UKY-4.0. 2005-2015. Marvin JS. ChemAxon. Available from, as of Nov 2, 2016: https://epoch.uky.edu/ace/public/pKa.jsp (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
2.37X10-4 mm Hg at 25 deg C (est)US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.11. Nov, 2012. Available from, as of Nov 2, 2016: http://www2.epa.gov/tsca-screening-tools
MS-Links
1D-NMR-Links
Massbank-Links
Massbank Spectrum MSBNK-Athens_Univ-AU237101
Massbank Spectrum MSBNK-Athens_Univ-AU237102
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Massbank Spectrum MSBNK-Athens_Univ-AU237162
Massbank Spectrum MSBNK-Athens_Univ-AU505001
Massbank Spectrum MSBNK-Athens_Univ-AU505003
Massbank Spectrum MSBNK-Athens_Univ-AU505006
Massbank Spectrum MSBNK-Athens_Univ-AU505007
Massbank Spectrum MSBNK-Athens_Univ-AU505008
Massbank Spectrum MSBNK-Athens_Univ-AU505009
Massbank Spectrum MSBNK-Athens_Univ-AU505010
Massbank Spectrum MSBNK-BAFG-CSL23111012669
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Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP000067
Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP002806
Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP004566

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaStreptomycetes Sp.n/aNAStritzke et al. 2004
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaStreptomycetes Sp.n/an/ano