3,7-Dimethylocta-2,6-dienyl formate

HCID 7779CAS 61759-63-5
Substructure searchFind similar structures

Basic information

Standard SMILES
CC(C)=CCCC(C)=CCOC=O
InChIKey
FQMZVFJYMPNUCT-UHFFFAOYSA-N
Molecular formula
C11H18O2
Average molar mass
182.26 g/mol
Monoisotopic mass
182.13067982

Overview

3,7-Dimethylocta-2,6-dienyl formate has been reported in Camellia sinensis, Citrus reticulata, and other organisms with data available.

Names & identifiers

Preferred name
3,7-Dimethylocta-2,6-dienyl formate
IUPAC
3,7-dimethylocta-2,6-dienyl formate
English name
Ameisensure-3,7-dimethyl-oct-2,6-en-1-ylester
Molecular formula
C11H18O2
Molecular weight
182.26

Names & synonyms

3,7-dimethylocta-2,6-dienyl formateDTXSID504761561759-63-5RefChem:272626DTXCID3027615(E)-geranyl formateSCHEMBL226427CAA14294Geranyl formate 55-65%, Neryl Formate 30-40%2,6-Octadien-1-ol, 3,7-dimethyl-, 1-formateAmeisensure-3,7-dimethyl-oct-2,6-en-1-ylester

Database identifiers

CAS
61759-63-5
PubChem CID
7779
DTXSID
DTXSID5047615

Properties

Computed structural properties

XLogP
3.5
Topological polar surface area
26.3 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
2
Rotatable bonds
6
Heavy atoms
13

Physicochemical properties

Boiling point
256.5 · 256.5±19.0 °C(Predicted)
Density
0.908 · 0.908±0.06 g/cm3(Predicted)

Safety & regulation

Hazard information

Regulatory InformationChemical: 2,6-Octadien-1-ol, 3,7-dimethyl-, formate
Other Safety InformationIMAP assessments - Simple esters of geraniol and nerol: Human health tier II assessment

Related reactions

1 records
New reaction record

Linked notes

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