4,8-Dimethylnona-3,7-dien-2-one

HCID 549663

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 817-88-9
Standard SMILES: CC(=O)C=C(C)CCC=C(C)C
InChIKey: QAFYGHBGWCPRCI-UHFFFAOYSA-N
Molecular formula: C11H18O
Average molar mass: 166.26 g/mol
Monoisotopic mass: 166.1357652

Overview

See also: 4,8-Dimethyl-3,7-nonadien-2-one (annotation moved to).

Names & identifiers

Preferred name: 4,8-Dimethylnona-3,7-dien-2-one
IUPAC: 4,8-dimethylnona-3,7-dien-2-one
English name: (E)&(Z)-4,8-Dimethyl-3,7-nonadien-2-one
Molecular formula: C11H18O
Molecular weight: 166.26

Names & synonyms

3,7-Nonadien-2-one,4,8-dimethyl-4,8-Dimethylnona-3,7-dien-2-oneSCHEMBL1618744DTXSID90905015QAFYGHBGWCPRCI-UHFFFAOYSA-N(E)-4,8-dimethyl-3,7-nonadien-2-one(Z)-4,8-dimethyl-3,7-nonadien-2-oneNS001245904,8-dimethyl-3,7-nonadien-2-one3,7-Nonadien-2-one, 4,8-diMethyl-(E)&(Z)-4,8-Dimethyl-3,7-nonadien-2-one

Database identifiers

CAS: 817-88-9
PubChem CID: 549663
DTXSID: DTXSID90905015

Properties

Computed structural properties

XLogP: 3.3
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 4
Heavy atoms: 12
Formal charge: 0
Complexity: 205

Physicochemical properties

Boiling point: 250.5 · 250.5±19.0 °C(Predicted)
Density: 0.856 · 0.856±0.06 g/cm3(Predicted)
FLAVIS Number: 7.256 · 07.256 | (E) & (Z)-4,8-Dimethyl-3,7-nonadiene-2-one
FEMA: 3969 · 3969 | (E) & (Z)-4,8-DIMETHYL-3,7-NONADIEN-2-ONE
Odor: floral fruity
Odor Type: floral
JECFA Number: 1137 · 1137
LogP: 3.22 · 3.22
Substances Added to Food (formerly EAFUS): 4 · 4,8-DIMETHYL-3,7-NONADIEN-2-ONE
FDA UNII: 560 T9FW4IA · 560T9FW4IA