CAS 676348-54-2 Methyl 3-(3,4-dimethylphenyl)-3-oxopropanoate (HCID 2758622)

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Basic information

CAS: 676348-54-2
Standard SMILES: COC(=O)CC(=O)c1ccc(C)c(C)c1
InChIKey: NPYPTOMABNEIIV-UHFFFAOYSA-N
Molecular formula: C12H14O3
Average molar mass: 206.24 g/mol

Names & identifiers

Preferred name: Methyl 3-(3,4-dimethylphenyl)-3-oxopropanoate
IUPAC: methyl 3-(3,4-dimethylphenyl)-3-oxopropanoate
English name: 3-(3,4-Dimethyl-phenyl)-3-oxo-propionic acid methyl ester
Molecular formula: C12H14O3
Molecular weight: 206.24

Names & synonyms

methyl 3-(3,4-dimethylphenyl)-3-oxopropanoate676348-54-23-(3,4-dimethyl-phenyl)-3-oxo-propionic acid methyl ester3-(3,4-Dimethylphenyl)-3-oxo-propionicacidmethylesterSCHEMBL10216023-(3,4-Dimethylphenyl)-3-oxo-propionic acidmethyl esterNPYPTOMABNEIIV-UHFFFAOYSA-NAKOS017550323EN300-1127017methyl 3-(3,4-dimethylphenyl)-3-oxo-propanoate3-(3,4-dimethylphenyl)-3-oxo-propionic acid methyl esterMethyl 3,4-dimethyl-β-oxobenzenepropanoate

Show more names

3-(3,4-DIMETHYLPHENYL)-3-OXOPROPANOIC ACID METHYL ESTERBenzenepropanoic acid, 3,4-dimethyl-β-oxo-, methyl ester

Database identifiers

CAS: 676348-54-2
PubChem CID: 2758622
EC Number: 673-442-0

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 43.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 15
Formal charge: 0
Complexity: 247

Physicochemical properties

Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 335 · H335-H315-H319
Precautionary statements: 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H335-H315-H319
Precautionary statements: P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362