3-Methoxycyclohex-2-en-1-one

HCID 85597CAS 16807-60-6

Substructure search Find similar structures

Basic information

Standard SMILES: COC1=CC(=O)CCC1
InChIKey: JFTPIEHHCQPVCS-UHFFFAOYSA-N
Molecular formula: C7H10O2
Average molar mass: 126.15 g/mol
Monoisotopic mass: 126.06807956

Names & identifiers

Preferred name: 3-Methoxycyclohex-2-en-1-one
IUPAC: 3-methoxycyclohex-2-en-1-one
English name: 3-METHOXY-2-CYCLOHEXEN-1-ONE
Molecular formula: C7H10O2
Molecular weight: 126.15

Names & synonyms

3-Methoxycyclohex-2-en-1-one3-METHOXY-2-CYCLOHEXEN-1-ONE3-methoxy-2-cyclohexenoneEINECS 240-837-0TGG9T84Q2VDTXSID40168471RefChem:94640DTXCID0090962InChI=1/C7H10O2/c1-9-7-4-2-3-6(8)5-7/h5H,2-4H2,1H16807-60-63-METHOXYCYCLOHEX-2-ENONE2-cyclohexen-1-one, 3-methoxy-

Show more names

3-METH0XYCYCL0HEX-2-EN0NE3-METHOXY-2-CYCLOHEXEN-1-ONE 99+%3-METHOXY-2-CYCLOHEXEN-1-ONE FOR SYNTHES

3-Methoxy-cyclohex-2-enoneMFCD002363661-Methoxycyclohexene-3-one3-methoxycyclohexenoneUNII-TGG9T84Q2VSCHEMBL1250033-methoxy-2-cyclohexen-1 oneSCHEMBL6418235

Database identifiers

CAS: 16807-60-6
PubChem CID: 85597
DTXSID: DTXSID40168471
UNII: TGG9T84Q2V
EC Number: 240-837-0
Nikkaji: J236.857I

Properties

Computed structural properties

XLogP: 0.6
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 9
Formal charge: 0
Complexity: 147

Physicochemical properties

Melting point: 30 · 30-31 °C
Boiling point: 233 ℃ · 233℃
Density: 1.03 · 1.03
Flash point: 104 ℃ · 104℃
storage temp.: 30 °C · Store below +30°C.
Appearance: 31 °C · Colorless to off-white 31°C Liquid
FDA UNII: 9 T84Q2V · TGG9T84Q2V
UNSPSC Code: 12352115 · 12352115
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information3-Methoxycyclohex-2-en-1-one: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazard Classes and CategoriesSkin Irrit. 2 (66.7%)