Benzoic acid, 3-methyl-, methyl ester

HCID 7435CAS 99-36-5
Substructure searchFind similar structures

Basic information

Standard SMILES
COC(=O)c1cccc(C)c1
InChIKey
CPXCDEMFNPKOEF-UHFFFAOYSA-N
Molecular formula
C9H10O2
Average molar mass
150.17 g/mol
Monoisotopic mass
150.06807956

Overview

RN given refers to cpd with methyl group in position 3

Names & identifiers

Preferred name
Benzoic acid, 3-methyl-, methyl ester
IUPAC
methyl 3-methylbenzoate
English name
Methyl 3-methylbenzoate
Molecular formula
C9H10O2
Molecular weight
150.17

Names & synonyms

99-36-5METHYL M-TOLUATEMethyl 3-toluateBenzoic acid, 3-methyl-, methyl esterMethyl m-methylbenzoatem-Toluic acid, methyl esterL4Z76VHS8DDTXSID2059196NSC-20004methyl meta-toluateRefChem:815646DTXCID0049105
Show more names
RARECHEM AL BF 0073Methylm-toluate,98%Methyl 3-methylbenzoMethyl m-toluate,99%Methyl-m-Toluate 99%3-METHYL METHYLBENZOATE
202-753-2Methyl 3-methylbenzoate3-Methylbenzoic Acid Methyl Estermeta-Toluic acid, methyl estermethyl3-methylbenzoateMFCD00008436Telmisartan Impurity 283-Methyl-benzoic acid methyl ester

Database identifiers

CAS
99-36-5
PubChem CID
7435
DTXSID
DTXSID2059196
UNII
L4Z76VHS8D
EC Number
202-753-2
Nikkaji
J45.107J

Properties

Computed structural properties

XLogP
2.8
Topological polar surface area
26.3 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
2
Rotatable bonds
2
Heavy atoms
11

Experimental & physicochemical properties

Chemical ClassesOther Classes -> Esters, Other
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
LogP2.77
Vapor Pressure0.16 [mmHg]
Physical DescriptionColorless liquid; [Alfa Aesar MSDS]

Physicochemical properties

Boiling point
113 °C27 · 113 °C27 mm Hg(lit.)
Density
1.063 g/mL · 1.063 g/mL at 25 °C(lit.)
refractive index
20 · n20/D 1.516(lit.)
Flash point
95 °C · 95 °C
storage temp.
Sealed in dry,Room Temperature
form
clear liquid

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 4.3% (2 of 47) of reports.

Warning

H302 (85.1%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationStatus: Active Update: 08-12-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/21504
Hazards SummaryA skin and strong eye irritant; [Alfa Aesar MSDS]
Hazard Classes and CategoriesAcute Tox. 4 (85.1%)

Safety data

wgk
3
tsca
TSCA listed
hs_code
29163990
risk_code
22-36/37/38
Signal word
Warning
Symbol(GHS)
GHS07

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzoic acid, 3-methyl-, methyl ester: ACTIVE
Applications · 1 item

UsesMethyl3-methylcyclohexanecarboxylate was prepared by hydrogenation of methyl m-toluate in acetic acid solvent over Adams catalyst. analysis for valproic acid (VA) in serum, for which we use a gas chromatograph equipped with a flame ionization detector, with methyl-m-toluate (MMT) as internal standard.

Upstream & downstream products

Suppliers50 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]
常州帝通化工有限公司+86-0519-88298848 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

Related reactions

24 records
New reaction record

Linked notes

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