3,7-dimethylocta-2,6-dien-1-yl 2-methylpropanoate

• ChemBase ID: 145164
• Molecular Formular: C14H24O2
• Molecular Mass: 224.33916
• Monoisotopic Mass: 224.17763001
• SMILES: CC(C)C(=O)OC/C=C(\C)/CCC=C(C)C
• Canonical SMILES: C/C(=C\COC(=O)C(C)C)/CCC=C(C)C
• InChI: InChI=1S/C14H24O2/c1-11(2)7-6-8-13(5)9-10-16-14(15)12(3)4/h7,9,12H,6,8,10H2,1-5H3
• InChIKey: OGJYXQFXLSCKTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-dimethylocta-2,6-dien-1-yl 2-methylpropanoate
• IUPAC Traditional name: 3,7-dimethylocta-2,6-dien-1-yl 2-methylpropanoate
• Synonyms: Neryl isobutyrate; 异丁酸橙花酯

Database IDs

• CAS Number: 2345-24-6
• EC Number: 219-061-1
• MDL Number: MFCD00151390
• PubChem SID: 24901320; 162239374
• PubChem CID: 6086514
• FEMA ID: 2775
• Council of Europe Number: 299
• Flavis Number: 9.424

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.187031
• LogD (pH = 7.4): 4.187031
• Log P: 4.187031
• Molar Refractivity: 69.535 cm^3
• Polarizability: 26.80818 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 229 °C(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 0.895 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.457(lit.)
• Organoleptic: berry; lilac; orange; floral; plum; raspberry; rose; strawberry; sweet

Safety Information

• RTECS: UA2468500
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥97%
• Grade: Kosher; NI
• Contains: 0.10% alpha-tocopherol, synthetic as antioxidant
• Linear Formula: (CH3)2CHCO2CH2CH=C(CH3)CH2CH2CH=C(CH3)2

DETAILS

Sigma Aldrich - W277509

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