Basic information
- CAS
42738-68-1- Standard SMILES
C=CCC1C(=O)CCCC1=O- InChIKey
MRTQMTHMKFASNS-UHFFFAOYSA-N- Molecular formula
- C9H12O2
- Average molar mass
- 152.19 g/mol
- Monoisotopic mass
- 152.08372962
Names & identifiers
- Preferred name
- 2-Allyl-cyclohexane-1,3-dione
- IUPAC
- 2-prop-2-enylcyclohexane-1,3-dione
- English name
- 2-Allylcyclohexane-1,3-dione
- Molecular formula
- C9H12O2
- Molecular weight
- 152.19
Names & synonyms
2-ALLYL-CYCLOHEXANE-1,3-DIONERefChem:462898684-424-72-Allyl-1,3-cyclohexanedione2-(prop-2-en-1-yl)cyclohexane-1,3-dione42738-68-12-ALLYLCYCLOHEXANE-1,3-DIONE2-allyl-1,3-cyclohexandioneSCHEMBL2594870DTXSID703406022-Allyl-1,3-cyclohexanedione #AKOS006272757
Show more names
1,3-Cyclohexanedione, 2-(2-propen-1-yl)-
HS-80671,3-Cyclohexanedione, 2-(2-propenyl)-
Database identifiers
- CAS
42738-68-1- PubChem CID
- 566005
- DTXSID
DTXSID70340602- EC Number
- 684-424-7
- Nikkaji
- J2.022.813J
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 34.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 178
Physicochemical properties
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H317
- Precautionary statements
- 261 · P261-P272-P280-P302+P352-P333+P313-P321-P363-P501-P264-P270-P301+P312-P330-P501
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P270, P272, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, 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. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H317
- Precautionary statements
- P261-P272-P280-P302+P352-P333+P313-P321-P363-P501-P264-P270-P301+P312-P330-P501
Chemistry & industry
Suppliers1 total
南京世洲生物科技有限公司17301488900 · [email protected]
Related reactions
25 records
Compound notes
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