CAS 63113-79-1 Methyl 2-methoxy-5-methylbenzoate (HCID 10241396)

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Basic information

CAS: 63113-79-1
Standard SMILES: COC(=O)c1cc(C)ccc1OC
InChIKey: HRIFAUHCKFFZKB-UHFFFAOYSA-N
Molecular formula: C10H12O3
Average molar mass: 180.2 g/mol
Monoisotopic mass: 180.07864424

Names & identifiers

Preferred name: Methyl 2-methoxy-5-methylbenzoate
IUPAC: methyl 2-methoxy-5-methylbenzoate
English name: METHYL 2-METHOXY-5-METHYLBENZOATE 97
Molecular formula: C10H12O3
Molecular weight: 180.2

Names & synonyms

Methyl 2-methoxy-5-methylbenzoate63113-79-1DTXSID30437143RefChem:354352DTXCID80387967624-964-2MFCD06411343Methyl 2-methoxy-5-methyl-benzoateSCHEMBL1505444AKOS005150440Methyl 2-methoxy-5-methylbenzoate, 97%SY076577

Show more names

Ilurodoline impurity 10METHYL 2-METHOXY-5-METHYLBENZOATE 97Benzoic acid, 2-methoxy-5-methyl-, methyl ester

CS-0013225Z982927612-Methoxy-5-methylbenzoic acid methyl esterA929799SCHEMBL1119432Methyl2-methoxy-5-methylbenzoateCL9710AS-46464

Database identifiers

CAS: 63113-79-1
PubChem CID: 10241396
DTXSID: DTXSID30437143
EC Number: 624-964-2
Nikkaji: J2.343.744I

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 35.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 13
Formal charge: 0
Complexity: 179

Physicochemical properties

Boiling point: 124 · 124-131 °C22 mm Hg(lit.)
Density: 1.1281 g/mL · 1.1281 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.5310(lit.)
Flash point: 230 °F · >230 °F
storage temp.: Store at room temperature
Appearance: Colorless to light yellow Liquid
InChI: 1S/C10H12O3/c1-7-4-5-9(12-2)8(6-7)10(11)13-3/h4-6H,1-3H3
InChIKey: HRIFAUHCKFFZKB-UHFFFAOYSA-N
SMILES: COC(=O)c1cc(C)ccc1OC
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338
PPE

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.