Basic information
- CAS
502-99-8- Standard SMILES
C=C/C(C)=C/CCC(=C)C- InChIKey
XJPBRODHZKDRCB-CSKARUKUSA-N- Molecular formula
- C10H16
- Average molar mass
- 136.23 g/mol
- Monoisotopic mass
- 136.12520051
Overview
(3E)-α-ocimene has been reported in Malus, Citrus reticulata, and other organisms with data available.
Names & identifiers
- Preferred name
- alpha-Ocimene
- IUPAC
- (3E)-3,7-dimethylocta-1,3,7-triene
- English name
- trans-Ocimene
- Molecular formula
- C10H16
- Molecular weight
- 136.23
Names & synonyms
alpha-Ocimene502-99-81,3,7-Octatriene, 3,7-dimethyl-ESJ648Z6YARefChem:555899trans-alpha-Ocimenealpha-trans-Ocimene(E)-alpha-ocimene6874-10-8(3E)-3,7-dimethylocta-1,3,7-triene8DBO41SLJLalpha-Ocimene, (E)-
Show more names
trans-Ocimene(3E)-3,7-Dimethyl-1,3,7-octatriene
Ocimene trans-alpha-formalpha-Ocimene, (3E)-UNII-8DBO41SLJLOcimene trans-alpha-form [MI]1,3,7-Octatriene, 3,7-dimethyl-, (3E)-3,7-dimethyl-1,3E,7-octatrienealpha-cis-ocimenee-alpha-ocimene
Database identifiers
- CAS
502-99-8、6874-10-8- PubChem CID
- 5320249
- DTXSID
DTXSID001042902- UNII
- 8DBO41SLJL
- EC Number
- 207-957-5
- Nikkaji
- J10.704B、J8.855B
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 4
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 149
Experimental & physicochemical properties
LipidsLipids -> Prenol Lipids [PR] -> Isoprenoids [PR01] -> C10 isoprenoids (monoterpenes) [PR0102]
Physicochemical properties
- Boiling point
- 170.2 · 170.2±10.0 °C(Predicted)
- Density
- 0.769 · 0.769±0.06 g/cm3(Predicted)
- FDA UNII
- 8 DBO41SLJL · 8DBO41SLJL
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: 1,3,7-Octatriene, 3,7-dimethyl-
Chemistry & industry
Uses & manufacturing
General Manufacturing Information1,3,7-Octatriene, 3,7-dimethyl-: ACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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