Basic information
- CAS
71648-18-5- Standard SMILES
CCCCCCCC(=O)OC/C=C(/C)CCC=C(C)C- InChIKey
YYBMOGCOPQVSLQ-VKAVYKQESA-N- Molecular formula
- C18H32O2
- Average molar mass
- 280.4 g/mol
- Monoisotopic mass
- 280.24023026
Overview
(Z)-3,7-Dimethyl-2,6-octadienyl octanoate is a carboxylic ester.
Names & identifiers
- Preferred name
- (Z)-3,7-Dimethyl-2,6-octadienyl octanoate
- IUPAC
- [(2Z)-3,7-dimethylocta-2,6-dienyl] octanoate
- English name
- (Z)-3,7-dimethylocta-2,6-dienyl octanoate
- Molecular formula
- C18H32O2
- Molecular weight
- 280.45
Names & synonyms
71648-18-5(Z)-3,7-Dimethyl-2,6-octadienyl octanoateEINECS 275-746-5(Z)-3,7-Dimethylocta-2,6-dienyl octanoateNeryl octanoateWE 18:2[(2Z)-3,7-dimethylocta-2,6-dienyl] octanoateSCHEMBL31509096(2Z)-3,7-DIMETHYLOCTA-2,6-DIEN-1-YL OCTANOATECHEBI:196495YYBMOGCOPQVSLQ-VKAVYKQESA-NDTXSID801255092
Show more names
Octanoic acid (Z)-3,7-dimethyl-2,6-octadienyl esterOctanoic acid, (2Z)-3,7-dimethyl-2,6-octadien-1-yl ester
LMFA07010628NS00091377WE 8:2(2Z,6E)(3Me,7Me)/8:0WE(8:2(2Z,6E)(3Me,7Me)/8:0)(2Z)-3,7-Dimethyl-2,6-octadien-1-yl octanoateWE(8:2(2Z,6E)(3Me,7Me)/8:0); Neryl octanoate
Database identifiers
- CAS
71648-18-5- PubChem CID
- 5352767
- DTXSID
DTXSID801255092- ChEBI
CHEBI:196495- EC Number
- 275-746-5
- Nikkaji
- J298.980H
Properties
Computed structural properties
- XLogP
- 6.5
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 12
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 309
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701]
Physicochemical properties
- Boiling point
- 364.8 · 364.8±21.0 °C(Predicted)
- Density
- 0.887 · 0.887±0.06 g/cm3(Predicted)
- LogP
- 6.961 · 6.961 (est)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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