1,1-diethoxy-3,7-dimethylocta-2,6-diene

• ChemBase ID: 151087
• Molecular Formular: C14H26O2
• Molecular Mass: 226.35504
• Monoisotopic Mass: 226.19328007
• SMILES: CCOC(/C=C(\C)/CCC=C(C)C)OCC
• Canonical SMILES: CCOC(/C=C(/CCC=C(C)C)\C)OCC
• InChI: InChI=1S/C14H26O2/c1-6-15-14(16-7-2)11-13(5)10-8-9-12(3)4/h9,11,14H,6-8,10H2,1-5H3
• InChIKey: NTXGFKWLJFHGGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-diethoxy-3,7-dimethylocta-2,6-diene; (6E)-8,8-diethoxy-2,6-dimethylocta-2,6-diene
• IUPAC Traditional name: 1,1-diethoxy-3,7-dimethylocta-2,6-diene; (6E)-8,8-diethoxy-2,6-dimethylocta-2,6-diene
• Synonyms: Citral diethyl acetal; 1,1-Diethoxy-3,7-dimethylocta-2,6-diene; 柠檬醛二乙缩醛

Database IDs

• CAS Number: 7492-66-2
• EC Number: 231-323-7
• MDL Number: MFCD00036575
• PubChem SID: 162245245; 24900990
• PubChem CID: 5365794
• FEMA ID: 2304
• Council of Europe Number: 38
• Flavis Number: 6.004

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.138028
• LogD (pH = 7.4): 4.138028
• Log P: 4.138028
• Molar Refractivity: 71.2116 cm^3
• Polarizability: 27.432533 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 140-142 °C/15 mmHg(lit.)
• Flash Point: 174.2 °F; 79 °C
• Density: 0.875 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.449(lit.)
• Organoleptic: oily; green; citrus

Safety Information

• RTECS: RG5080000
• German water hazard class: 2
• Regulation Compliance: FDA 21 CFR (172.515)

Product Information

• Purity: ≥93%; 95+%
• Grade: Halal; Kosher
• Contains: ≤0.1% Tocopherol as antioxidant
• Empirical Formula (Hill Notation): C14H26O2

DETAILS

Sigma Aldrich - W230405

Packaging
1 kg in poly bottle
1 sample in glass bottle
100 g in glass bottle
4 kg in poly drum