Methyl 2,4-dimethylbenzoate

HCID 32031

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Basic information

CAS: 23617-71-2
Standard SMILES: COC(=O)c1ccc(C)cc1C
InChIKey: QQCLNRPRQRDMCK-UHFFFAOYSA-N
Molecular formula: C10H12O2
Average molar mass: 164.2 g/mol
Monoisotopic mass: 164.08372962

Names & identifiers

Preferred name: Methyl 2,4-dimethylbenzoate
IUPAC: methyl 2,4-dimethylbenzoate
English name: methyl 2,4-dimethylbenzoate
Molecular formula: C10H12O2
Molecular weight: 164.2

Names & synonyms

METHYL 2,4-DIMETHYLBENZOATE23617-71-2DTXSID20178290RefChem:812941DTXCID50100781818-131-4Benzoic acid, 2,4-dimethyl-, methyl esterMFCD062036542,4-dimethylbenzoic acid methyl esterSCHEMBL158111SCHEMBL4487007SCHEMBL16953306

Show more names

2,4-dimethyl-Benzoic acid methyl ester (6CI 7CI 8CI 9CI ACI)Benzoic acid, 2,4-dimethyl-, methyl ester (6CI, 7CI, 8CI, 9CI, ACI)

SCHEMBL16956514YAA61771STL444071AKOS002392965DS-71422,4-dimethyl-benzoic acid methyl ester2,4-(CH3)2-C6H3-COOCH3SY149082

Database identifiers

CAS: 23617-71-2
PubChem CID: 32031
DTXSID: DTXSID20178290
EC Number: 818-131-4
Nikkaji: J45.121E

Properties

Computed structural properties

XLogP: 3.1
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 165

Physicochemical properties

Melting point: -2 °C · -2°C
Boiling point: 232.5 °C · 232.5°C (estimate)
Density: 1.0326 · 1.0326 (rough estimate)
refractive index: 1.5052 · 1.5052 (estimate)
storage temp.: Sealed in dry,Room Temperature
form: solid
Appearance: Colorless to light yellow Liquid
InChI: 1S/C10H12O2/c1-7-4-5-9(8(2)6-7)10(11)12-3/h4-6H,1-3H3
InChIKey: QQCLNRPRQRDMCK-UHFFFAOYSA-N
SMILES: O=C(OC)C1=C(C)C=C(C)C=C1
UNSPSC Code: 12352200 · 12352200
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319-H315-H302-H335
Precautionary statements: 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362
WGK Germany: 3 · WGK 3
HS Code: 2916399090 · 2916399090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 Oral · Acute Tox. 4 Oral

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

wgk: WGK 3
hs_code: 2916399090
Signal word: Warning
Symbol(GHS): GHS07
Storage Class: 11 - Combustible Solids
Hazard statements: H319-H315-H302-H335
Hazard Classifications: Acute Tox. 4 Oral
Precautionary statements: P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362