3,7-Dimethylocta-2,6-dienyl hexanoate
Basic information
- CAS
68310-59-8- Standard SMILES
CCCCCC(=O)OCC=C(C)CCC=C(C)C- InChIKey
ARVSCQUZFFSNKF-UHFFFAOYSA-N- Molecular formula
- C16H28O2
- Average molar mass
- 252.39 g/mol
- Monoisotopic mass
- 252.20893013
Overview
See also: Geranyl hexanoate (annotation moved to) ... View More ...
Names & identifiers
- Preferred name
- 3,7-Dimethylocta-2,6-dienyl hexanoate
- IUPAC
- 3,7-dimethylocta-2,6-dienyl hexanoate
- English name
- neryl hexanoate
- Molecular formula
- C16H28O2
- Molecular weight
- 252.39
Names & synonyms
3,7-dimethylocta-2,6-dienyl hexanoate68310-59-8SCHEMBL874134DTXSID10864195ARVSCQUZFFSNKF-UHFFFAOYSA-NKAA032023,7-Dimethylocta-2,6-dien-1-yl hexanoateneryl hexanoate(2Z)-3,7-Dimethyl-2,6-octadienyl=hexanoateHexanoic acid (Z)-3,7-dimethyl-2,6-octadienyl esterHexanoic acid (2Z)-3,7-dimethyl-2,6-octadienyl esterHexanoic acid, (2Z)-3,7-dimethyl-2,6-octadien-1-yl ester
Database identifiers
- CAS
68310-59-8- PubChem CID
- 24837
- DTXSID
DTXSID10864195- EC Number
- 269-718-1
Properties
Computed structural properties
- XLogP
- 5.4
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 10
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 283
Physicochemical properties
- Boiling point
- 333.3 · 333.3±21.0 °C(Predicted)
- Density
- 0.891 · 0.891±0.06 g/cm3(Predicted)
- LogP
- 6.23 · 6.230 (est)
- EPA Substance Registry System
- Neryl hexanoate (68310-59-8)
- TSCA
- TSCA listed
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- tsca
- TSCA listed
Chemistry & industry
Upstream & downstream products
Downstream products
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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