3,7-dimethylocta-1,3,7-triene

• ChemBase ID: 128690
• Molecular Formular: C10H16
• Molecular Mass: 136.23404
• Monoisotopic Mass: 136.12520051
• SMILES: C=C/C(=C/CCC(=C)C)/C
• Canonical SMILES: C=C/C(=C/CCC(=C)C)/C
• InChI: InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,8H,1-2,6-7H2,3-4H3
• InChIKey: XJPBRODHZKDRCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-dimethylocta-1,3,7-triene
• IUPAC Traditional name: 3,7-dimethylocta-1,3,7-triene
• Synonyms: Ocimene

Database IDs

• CAS Number: 502-99-8
• PubChem SID: 162222996
• PubChem CID: 5320249
• Chemspider ID: 4478389
• Wikipedia Title: Ocimene

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.5371
• LogD (pH = 7.4): 3.5371
• Log P: 3.5371
• Molar Refractivity: 48.379 cm^3
• Polarizability: 18.538834 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50 °C
• Boiling Point: mix of isomers: 100 °C at 70 mmHg
• Density: 0.800 g/cm^3