4,8-Dimethyl-3,7-nonadien-2-one
Basic information
- CAS
27539-94-2- Standard SMILES
CC(=O)/C=C(\C)CCC=C(C)C- InChIKey
QAFYGHBGWCPRCI-CSKARUKUSA-N- Molecular formula
- C11H18O
- Average molar mass
- 166.26 g/mol
- Monoisotopic mass
- 166.13576519
Names & identifiers
- Preferred name
- 4,8-Dimethyl-3,7-nonadien-2-one
- IUPAC
- (3E)-4,8-dimethylnona-3,7-dien-2-one
Names & synonyms
817-88-94,8-DIMETHYL-3,7-NONADIEN-2-ONE3,7-Nonadien-2-one, 4,8-dimethyl-FEMA No. 3969560T9FW4IA(E) and (Z)-4,8-Dimethyl-3,7-nonadien-2-oneRefChem:1069593(E) & (Z)-4,8-Dimethyl-3,7-nonadien-2-one617-260-1(3E)-4,8-dimethylnona-3,7-dien-2-one27539-94-2(3E)-4,8-dimethyl-3,7-nonadien-2-one
Show more names
FEMA No. 3969, E-4,8-Dimethylnona-3,7-dien-2-onetrans-4,8-Dimethyl-3,7-nonadien-2-oneUCA9GL28774,8-Dimethyl-3,7-nonadien-2-one, (3E)-3,7-Nonadien-2-one, 4,8-dimethyl-, (E)-3,7-Nonadien-2-one, 4,8-dimethyl-, (3E)-UNII-560T9FW4IA
Database identifiers
- CAS
27539-94-2、817-88-9- PubChem CID
- 6536892
- DTXSID
DTXSID20950215- UNII
- UCA9GL2877
- EC Number
- 617-260-1
- Nikkaji
- J352.497C、J705.165D
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 4
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 205
Experimental & physicochemical properties
Food Additives
FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.869-0.875
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water; 50% soluble in heptane or triacetin
Miscible at room temperature (in ethanol)
Boiling Point200-201 °C
Refractive Index1.473-1.477
Physical DescriptionColourless to light yellow liquid; floral-fruity odour
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
This chemical does not meet GHS hazard criteria for 100% (41 of 41) of all reports.
Not Classified
Aggregated GHS information provided per 41 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory InformationCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Hazard Classes and CategoriesNot Classified
Chemistry & industry
Uses & manufacturing
Use Classification
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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