CAS 7429-44-9 2-Methoxycyclohexanone (HCID 110998)

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Basic information

CAS: 7429-44-9
Standard SMILES: COC1CCCCC1=O
InChIKey: JYJURPHZXCLFDX-UHFFFAOYSA-N
Molecular formula: C7H12O2
Average molar mass: 128.17 g/mol
Monoisotopic mass: 128.08372962

Overview

structure in first source

Names & identifiers

Preferred name: 2-Methoxycyclohexanone
IUPAC: 2-methoxycyclohexan-1-one
English name: 2-Methoxycyclohexanone
Molecular formula: C7H12O2
Molecular weight: 128.17

Names & synonyms

2-Methoxycyclohexanone2-methoxycyclohexan-1-one7429-44-9Cyclohexanone, 2-methoxy-DTXSID20864060RefChem:87901DTXCID30812613231-071-8MFCD0000961087938-34-9EINECS 231-071-82-Methoxy-cyclohexanone

Show more names

α-Methoxycyclohexanone2-methoxy-cyclohexanon2-Methoxycyclohexanone>(RS)-2-methoxycyclohexanone2-methoxycyclohexan-1-one - [M25161]

(RS)-2-methoxycyclohexanoneracemic 2-methoxycyclohexanoneSCHEMBL181970(+/-)-2-methoxycyclohexanone7429-44-9-Deleted-CASAKOS009156954SY051810CS-0183772

Database identifiers

CAS: 7429-44-9
PubChem CID: 110998
DTXSID: DTXSID20864060
EC Number: 231-071-8
Nikkaji: J236.632K

Properties

Computed structural properties

XLogP: 0.7
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: 109

Physicochemical properties

Melting point: 163 °C · 163 °C
Boiling point: 185 °C/750 · 185 °C/750 mmHg (lit.)
Density: 1.02 g/mL · 1.02 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.455(lit.)
Flash point: 157 °F · 157 °F
storage temp.: Refrigerator
form: clear liquid
color: Colorless to Light yellow
InChI: 1S/C7H12O2/c1-9-7-5-3-2-4-6(7)8/h7H,2-5H2,1H3
InChIKey: JYJURPHZXCLFDX-UHFFFAOYSA-N
SMILES: COC1CCCCC1=O
LogP: 0.03 · 0.030 (est)
EPA Substance Registry System: 2 · Cyclohexanone, 2-methoxy- (7429-44-9)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H227 (100%): Combustible liquid [Warning Flammable liquids]

P210, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403, 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.