4-Carbethoxy-3-methyl-2-cyclohexen-1-one

HCID 79020CAS 487-51-4

Substructure search Find similar structures

Basic information

Standard SMILES: CCOC(=O)C1CCC(=O)C=C1C
InChIKey: VLTANIMRIRCCOQ-UHFFFAOYSA-N
Molecular formula: C10H14O3
Average molar mass: 182.22 g/mol
Monoisotopic mass: 182.09429431

Names & identifiers

Preferred name: 4-Carbethoxy-3-methyl-2-cyclohexen-1-one
IUPAC: ethyl 2-methyl-4-oxocyclohex-2-ene-1-carboxylate
English name: 4-Carbethoxy-3-methyl-2-cyclohexen-1-one
Molecular formula: C10H14O3
Molecular weight: 182.22

Names & synonyms

487-51-4Ethyl 2-methyl-4-oxocyclohex-2-enecarboxylateHagemann's ester4-Carbethoxy-3-methyl-2-cyclohexen-1-oneEthyl 2-methyl-4-oxo-2-cyclohexenecarboxylate5QME6N6BKP2-Cyclohexene-1-carboxylic acid, 2-methyl-4-oxo-, ethyl esterEthyl 2-methyl-4-oxo-2-cyclohexencarboxylateEthyl 2-methyl-4-oxo-2-cyclohexene-1-carboxylateNSC-60294NSC 602944-ETHOXYCARBONYL-3-METHYL-2-CYCLOHEXEN-1-ONE

Show more names

etEinecs 207-657-43-METHYL-2-CYCLOHEXEN-1-ON-4-CARBONSAEUR4-CARBOETHOXY-3-METHYL-2-CYCLOHEXEN-1-ONEEthyl 4-oxo-2-methyl-2-cyclohexenecarboxylate

2-METHYL-4-OXO-2-CYCLOHEXENE-1-CARBOXYLIC ACID ETHYL ESTERRefChem:1986284Carbethoxy3methyl2cyclohexen1oneEthyl 2methyl4oxo2cyclohexenecarboxylate207-657-4VLTANIMRIRCCOQ-UHFFFAOYSA-Nethyl 2-methyl-4-oxocyclohex-2-ene-1-carboxylateMFCD00001582

Database identifiers

CAS: 487-51-4
PubChem CID: 79020
DTXSID: DTXSID801029631
ChEMBL: CHEMBL84047
UNII: 5QME6N6BKP
EC Number: 207-657-4
Nikkaji: J11.631I

Properties

Computed structural properties

XLogP: 0.7
Topological polar surface area: 43.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 13
Formal charge: 0
Complexity: 253

Experimental & physicochemical properties

Chemical ClassesOther Classes -> Esters, Other

Physical DescriptionClear dark yellow liquid; [Sigma-Aldrich MSDS]

Physicochemical properties

Boiling point: 268 · 268-272 °C (lit.)
Density: 1.078 g/mL · 1.078 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.488(lit.)
Flash point: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
form: liquid
Specific Gravity: 1.078 · 1.078
Appearance: Colorless to light yellow Liquid
BRN: 1371741 · 1371741
InChI: 1S/C10H14O3/c1-3-13-10(12)9-5-4-8(11)6-7(9)2/h6,9H,3-5H2,1-2H3
InChIKey: VLTANIMRIRCCOQ-UHFFFAOYSA-N
SMILES: CCOC(=O)C1CCC(=O)C=C1C
FDA UNII: 5 QME6N6BKP · 5QME6N6BKP
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H315-H319
Precautionary statements: 501 · P501-P261-P270-P271-P264-P280-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330-P302+P352+P312-P304+P340+P312
PPE: Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
Hazard Codes: Xn
Risk Statements: 20 · 20/21/22-42/43
Safety Statements: 23 · 23-24/25-36-22
WGK Germany: 3 · 3
F: 10 · 10-23
HS Code: 2918300090 · 2918300090
Storage Class: 10 · 10 - Combustible liquids

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)

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

Hazards SummaryMay cause irritation; [Sigma-Aldrich MSDS]

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

F: 10-23
PPE: Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
wgk: 3
hs_code: 2918300090
risk_code: 20/21/22-42/43
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 23-24/25-36-22
Storage Class: 10 - Combustible liquids
Hazard statements: H302+H312+H332-H315-H319
Precautionary statements: P501-P261-P270-P271-P264-P280-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330-P302+P352+P312-P304+P340+P312