2-Butyl-3,5,5-trimethyl-2-cyclohexen-1-one

HCID 4100747CAS 35493-25-5
Substructure searchFind similar structures

Basic information

Standard SMILES
CCCCC1=C(C)CC(C)(C)CC1=O
InChIKey
QHQSVMOJQYNXSO-UHFFFAOYSA-N
Molecular formula
C13H22O
Average molar mass
194.31 g/mol

Names & identifiers

Preferred name
2-Butyl-3,5,5-trimethyl-2-cyclohexen-1-one
IUPAC
2-butyl-3,5,5-trimethylcyclohex-2-en-1-one

Names & synonyms

2-butyl-3,5,5-trimethyl-2-cyclohexen-1-one35493-25-5RefChem:468105668-009-82-butyl-3,5,5-trimethylcyclohex-2-en-1-onestarbld0026838SCHEMBL10011089QHQSVMOJQYNXSO-UHFFFAOYSA-NAKOS0243244242-butyl-3,5,5-trimethyl-2-cyclohexenone

Database identifiers

CAS
35493-25-5
PubChem CID
4100747
EC Number
668-009-8

Properties

Computed structural properties

XLogP
3.5
Topological polar surface area
17.1 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
1
Rotatable bonds
3
Heavy atoms
14

Safety & regulation

GHS classification

GHS Classification · 4 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 38 reports by companies from 1 notifications to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Related reactions

2 records
New reaction record

Linked notes

Loading…