3,7-Dimethylocta-2,6-dienyl formate
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Basic information
- CAS
61759-63-5- 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 propertiesFilling in
- XLogP
- 3.5
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 6
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 198
Physicochemical properties
- Boiling point
- 256.5 · 256.5±19.0 °C(Predicted)
- Density
- 0.908 · 0.908±0.06 g/cm3(Predicted)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
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
Compound notes
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