Basic information
- CAS
1073-13-8- Standard SMILES
CC1(C)C=CC(=O)CC1- InChIKey
HAUNPYVLVAIUOO-UHFFFAOYSA-N- Molecular formula
- C8H12O
- Average molar mass
- 124.18 g/mol
- Monoisotopic mass
- 124.088815
Names & identifiers
- Preferred name
- 2-Cyclohexen-1-one, 4,4-dimethyl-
- IUPAC
- 4,4-dimethylcyclohex-2-en-1-one
- English name
- 4,4-DIMETHYL-2-CYCLOHEXEN-1-ONE
- Molecular formula
- C8H12O
- Molecular weight
- 124.18
Names & synonyms
4,4-Dimethyl-2-cyclohexen-1-one1073-13-82-Cyclohexen-1-one, 4,4-dimethyl-4,4-Dimethyl-2-cyclohexenone10J1HF864ZDTXSID70147996RefChem:470861DTXCID6070487672-151-64,4-dimethylcyclohex-2-en-1-one4,4-dimethylcyclohex-2-enoneMFCD00009695
Show more names
6,6-Dimethylcyclohexen-3-one3,3-Dimethylcyclohexene-6-one6,6-Dimethylcyclohexene-3-one4,4-Dimethylcyclohex-1-en-2-one
4,4-DimethylcyclohexenoneUNII-10J1HF864Z4,4-dimethyl-2-cyclohexene-1-one4,4-dimethyl-cyclohex-2-en-1-one4,4-dimethylcyclohex- 2-en-1-oneCL3492AC-7019SY004731
Database identifiers
- CAS
1073-13-8- PubChem CID
- 136839
- DTXSID
DTXSID70147996- UNII
- 10J1HF864Z
- EC Number
- 672-151-6
- Nikkaji
- J99.945H
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 154
Physicochemical properties
- Boiling point
- 72 · 72-73.5 °C20 mm Hg(lit.)
- Density
- 0.944 g/mL · 0.944 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.473(lit.)
- Flash point
- 148 °F · 148 °F
- storage temp.
- Inert atmosphere,Room Temperature
- form
- Liquid
- Specific Gravity
- 0.944 · 0.944
- color
- Clear dark brown
- Sensitive
- Air Sensitive
- λmax
- 318 nm · 318nm(EtOH)(lit.)
- InChI
- InChI=1S/C8H12O/c1-8(2)5-3-7(9)4-6-8/h3,5H,4,6H2,1-2H3
- InChIKey
- HAUNPYVLVAIUOO-UHFFFAOYSA-N
- SMILES
- C1(=O)CCC(C)(C)C=C1
- LogP
- 1.48 · 1.480 (est)
- CAS DataBase Reference
- 1073 · 1073-13-8(CAS DataBase Reference)
- FDA UNII
- 10 J1HF864Z · 10J1HF864Z
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
H227 (16.7%): 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)
Aggregated GHS information provided per 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesFlam. Liq. 4 (16.7%)
Safety data
- wgk
- 3
- hs_code
- 29142990
- risk_code
- 36-20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- safety_code
- 36/37/39-26
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H227-H315-H319-H335
- Precautionary statements
- P210e-P261-P280a-P305+P351+P338-P405-P501a
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]
武汉欣扬瑞和化学科技有限公司13720274133 · [email protected]
河南赢创生物科技有限公司16650615803 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
郑州鸿晟医药科技有限公司0371-55695890 15637198702 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）
Related reactions
79 records
Compound notes
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