4,4-Dimethyl-hept-6-EN-3-one
Basic information
- CAS
29511-87-3- Standard SMILES
C=CCC(C)(C)C(=O)CC- InChIKey
LYHOKLPEHBTETF-UHFFFAOYSA-N- Molecular formula
- C9H16O
- Average molar mass
- 140.22 g/mol
- Monoisotopic mass
- 140.12011513
Names & identifiers
- Preferred name
- 4,4-Dimethyl-hept-6-EN-3-one
- IUPAC
- 4,4-dimethylhept-6-en-3-one
- English name
- 4,4-Dimethyl-hept-6-en-3-one
- Molecular formula
- C9H16O
- Molecular weight
- 140.22
Names & synonyms
4,4-DIMETHYL-HEPT-6-EN-3-ONE29511-87-3RefChem:507422683-764-34,4-dimethylhept-6-en-3-oneSCHEMBL13545158AKOS0243319206-Hepten-3-one, 4,4-dimethyl-
Database identifiers
- CAS
29511-87-3- PubChem CID
- 3448995
- EC Number
- 683-764-3
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 4
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 134
Physicochemical properties
- Boiling point
- 181 · 181.0±9.0 °C(Predicted)
- Density
- 0.827 · 0.827±0.06 g/cm3(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501
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
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%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302
- Precautionary statements
- P264-P270-P301+P312-P330-P501
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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