2,6-dimethylocta-2,4,6-triene

• ChemBase ID: 109522
• Molecular Formular: C10H16
• Molecular Mass: 136.23404
• Monoisotopic Mass: 136.12520051
• SMILES: C/C=C(\C)/C=C/C=C(C)C
• Canonical SMILES: C/C=C(/C=C/C=C(C)C)\C
• InChI: InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5-8H,1-4H3
• InChIKey: GQVMHMFBVWSSPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethylocta-2,4,6-triene; (4E,6E)-2,6-dimethylocta-2,4,6-triene
• IUPAC Traditional name: 2,6-dimethyl-octa-2,4,6-triene
• Synonyms: ALLO-OCIMENE; Alloocimene; 2,6-Dimethyl-2,4,6-octatriene; (4E,6E)-2,6-dimethylocta-2,4,6-triene; 别罗勒烯; 2,6-二甲基-2,4,6-辛三烯

Database IDs

• CAS Number: 673-84-7
• EC Number: 211-614-5
• MDL Number: MFCD00009278
• Beilstein Number: 1719993
• PubChem SID: 162095302; 24857209; 24845866
• PubChem CID: 5368821

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.4212327
• LogD (pH = 7.4): 3.4212327
• Log P: 3.4212327
• Molar Refractivity: 50.524 cm^3
• Polarizability: 18.538834 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -21°C
• Boiling Point: 196-198°C; 73-75 °C/14 mmHg(lit.)
• Flash Point: 156.2 °F; 69 °C
• Density: 0.811 g/ml; 0.811 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.542(lit.); n20/D 1.543

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ~80% (GC); 80%
• Grade: technical; technical grade
• Linear Formula: CH3CH=C(CH3)CH=CHCH=C(CH3)2
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

Sigma Aldrich - 289698

Packaging
250 mL in glass bottle