Basic information
- CAS
61931-78-0- Standard SMILES
C=C/C(C)=C/CC(OC(C)=O)C(=C)C- InChIKey
ROSNLJMZUQKTFF-JXMROGBWSA-N- Molecular formula
- C12H18O2
- Average molar mass
- 194.27 g/mol
- Monoisotopic mass
- 194.13067981
Names & identifiers
- Preferred name
- 1,5,7-Octatrien-3-ol, 2,6-dimethyl-, 3-acetate, (5E)-
- IUPAC
- [(5E)-2,6-dimethylocta-1,5,7-trien-3-yl] acetate
- English name
- OCIMENYL ACETATE
- Molecular formula
- C12H18O2
- Molecular weight
- 194.27
Names & synonyms
61931-78-02,6-Dimethyl-5,7-octadien-2-yl acetateEINECS 263-335-31,5,7-Octatrien-3-ol, 2,6-dimethyl-, 3-acetate, (5E)-1,5,7-Octatrien-3-ol, 2,6-dimethyl-, acetate, (5E)-RefChem:73408(E)-2,6-Dimethylocta-1,5,7-trien-3-yl acetate(5E)-2,6-dimethylocta-1,5,7-trien-3-yl acetateSCHEMBL30075948ROSNLJMZUQKTFF-JXMROGBWSA-NDTXSID701214647AKOS006272751
Show more names
OCIMENYL ACETATE5,7-OCTADIEN-2-OL, 2,6-DIMETHYL:ACETATE(5E)-2,6-Dimethyl-1,5,7-octatrien-3-ol acetate
NS00055221
Database identifiers
- CAS
61931-78-0- PubChem CID
- 6437751
- DTXSID
DTXSID701214647- EC Number
- 263-335-3
- Nikkaji
- J306.948F
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 6
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 261
Physicochemical properties
- Boiling point
- 257.666 · 257.666±19.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 0.908 · 0.908±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- color
- A colourless liquid.
- EWG's Food Scores
- 1 · 1
- EPA Substance Registry System
- 1 · 1,5,7-Octatrien-3-ol, 2,6-dimethyl-, acetate, (5E)- (61931-78-0)
- TSCA
- TSCA listed
- Toxicity
- 50 value · Both the acute oral LD50 value in rats and the acute dermal LD50 value in rabbits exceeded 5 g/kg (Wohl, 1974).
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: 1,5,7-Octatrien-3-ol, 2,6-dimethyl-, acetate, (E)-
Safety data
- tsca
- TSCA listed
- Toxicity
- Both the acute oral LD50 value in rats and the acute dermal LD50 value in rabbits exceeded 5 g/kg (Wohl, 1974).
Chemistry & industry
Uses & manufacturing
General Manufacturing Information1,5,7-Octatrien-3-ol, 2,6-dimethyl-, 3-acetate, (5E)-: INACTIVE
Applications
OccurrenceHas apparently not been reported to occur in nature.
Preparation methods
PreparationBy acetylation of ocimenol (Arctander, 1969).
Suppliers6 total
IFF—
The John D. Walsh Company, Inc[email protected]
PENTA[email protected]
Penta International Corporation[email protected]
Azelis UK Ltd.[email protected]
3B Scientific Corporation[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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