2,6,6-Trimethyl-2-cyclohexen-1-one
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Basic information
- CAS
20013-73-4- Standard SMILES
CC1=CCCC(C)(C)C1=O- InChIKey
NAXZOZQQIIMORY-UHFFFAOYSA-N- Molecular formula
- C9H14O
- Average molar mass
- 138.21 g/mol
- Monoisotopic mass
- 138.10446507
Names & identifiers
- Preferred name
- 2,6,6-Trimethyl-2-cyclohexen-1-one
- IUPAC
- 2,6,6-trimethylcyclohex-2-en-1-one
- English name
- 2,6,6-trimethylcyclohex-2-en-1-one
- Molecular formula
- C9H14O
- Molecular weight
- 138.21
Names & synonyms
2,6,6-Trimethyl-2-cyclohexen-1-one20013-73-42,6,6-trimethyl-2-cyclohexenone2-Cyclohexen-1-one, 2,6,6-trimethyl-EINECS 243-465-7UNII-077U78EJL5077U78EJL5DTXSID101738302,2,6-TRIMETHYLCYCLOHEX-5-ENONERefChem:83047DTXCID3096321243-465-7
Show more names
2,6,6-Trimethylcyclohex-2-en-1-oneSCHEMBL29961512,6,6- Trimethyl-2-cyclohexenon2,6,6-trimethyl-cyclohex-2-enoneMFCD24687905AKOS0407673362,6,6-trimethyl-cyclohex-2-en-1-oneDB-239557
Database identifiers
- CAS
20013-73-4- PubChem CID
- 88332
- DTXSID
DTXSID10173830- UNII
- 077U78EJL5
- EC Number
- 243-465-7
- Nikkaji
- J2.284E
Properties
Computed structural propertiesFilling in
- XLogP
- 2.2
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 187
Experimental & physicochemical properties
Flavoring AgentsEU Flavoring substances
Physicochemical properties
- Boiling point
- 62 · 62-64 °C(Press: 12 Torr)
- Density
- 0.905 · 0.905±0.06 g/cm3(Predicted)
- FLAVIS Number
- 7.202 · 07.202 | 2,6,6-Trimethylcyclohex-2-en-1-one
- LogP
- 2.67 · 2.670 (est)
- FDA UNII
- 77 U78EJL5 · 077U78EJL5
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H335-H319
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
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
Regulatory Information
Chemical: 2-Cyclohexen-1-one, 2,6,6-trimethyl-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
2-Cyclohexen-1-one, 2,6,6-trimethyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H335-H319
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Chemistry & industry
Applications
Uses2,6,6-Trimethyl-2-cyclohexen-1-one is a derivative of Cyclohexanone (C987980), an intermediate in the synthesis of CCNU, an effective antitumor agent.
Related reactions
7 records
Compound notes
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