Benzoic acid, 3-methyl-, methyl ester
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Basic information
- CAS
99-36-5- 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 propertiesFilling in
- XLogP
- 2.8
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 142
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
- color
- Colorless to Almost colorless
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
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
- hazard_code
- Xn,Xi
- hazard_note
- Irritant
- safety_code
- 26-37/39-36
- Hazard statements
- H315-H319-H335
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzoic acid, 3-methyl-, methyl ester: ACTIVE
Applications
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
Downstream products
Related reactions
24 records
Compound notes
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