4-Heptenal, 2,5,6-trimethyl-
Basic information
- CAS
82784-84-7- Standard SMILES
CC(=CCC(C)C=O)C(C)C- InChIKey
XHOFTJRCBBQRFB-UHFFFAOYSA-N- Molecular formula
- C10H18O
- Average molar mass
- 154.25 g/mol
- Monoisotopic mass
- 154.13576519
Names & identifiers
- Preferred name
- 4-Heptenal, 2,5,6-trimethyl-
- IUPAC
- 2,5,6-trimethylhept-4-enal
Names & synonyms
4-Heptenal, 2,5,6-trimethyl-82784-84-72,5,6-trimethyl-4-heptenalDTXSID10868673EINECS 280-029-5RefChem:523572DTXCID508167592,5,6-Trimethylhept-4-enalSCHEMBL7137233Z78YN7FL9XHOFTJRCBBQRFB-UHFFFAOYSA-NNS00058894
Database identifiers
- CAS
82784-84-7- PubChem CID
- 163345
- DTXSID
DTXSID10868673- UNII
- 3Z78YN7FL9
- EC Number
- 280-029-5
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 4
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 145
Experimental & physicochemical properties
FragrancesFragrance Ingredient (2,5,6-Trimethyl-4-heptenal) -> IFRA transparency List
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory Information
Chemical: 4-Heptenal, 2,5,6-trimethyl-
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Other Safety InformationIMAP assessments - 4-Heptenal, 2,5,6-trimethyl-: Environment tier I assessment
Chemistry & industry
Uses & manufacturing
Use ClassificationFragrance Ingredients
General Manufacturing Information4-Heptenal, 2,5,6-trimethyl-: ACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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