3,7-dimethylocta-1,6-dien-3-yl butanoate

• ChemBase ID: 108749
• Molecular Formular: C14H24O2
• Molecular Mass: 224.33916
• Monoisotopic Mass: 224.17763001
• SMILES: CCCC(=O)OC(C)(CCC=C(C)C)C=C
• Canonical SMILES: CCCC(=O)OC(CCC=C(C)C)(C=C)C
• InChI: InChI=1S/C14H24O2/c1-6-9-13(15)16-14(5,7-2)11-8-10-12(3)4/h7,10H,2,6,8-9,11H2,1,3-5H3
• InChIKey: FHLGUOHLUFIAAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-dimethylocta-1,6-dien-3-yl butanoate
• IUPAC Traditional name: 3,7-dimethylocta-1,6-dien-3-yl butanoate
• Synonyms: LINALYL BUTYRATE; Linalyl butyrate; 丁酸芳樟酯

Database IDs

• CAS Number: 78-36-4
• EC Number: 201-109-8
• MDL Number: MFCD00048716
• PubChem SID: 162089222; 24901217
• PubChem CID: 62321
• FEMA ID: 2639
• Council of Europe Number: 276
• Flavis Number: 9.05

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.233722
• LogD (pH = 7.4): 4.233722
• Log P: 4.233722
• Molar Refractivity: 68.586 cm^3
• Polarizability: 26.80818 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 80-82 °C/0.2 mmHg(lit.)
• Flash Point: 103 °C; 217.4 °F
• Density: 0.892 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.45(lit.)
• Organoleptic: banana

Safety Information

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

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥93%
• Grade: Halal; Kosher; NI
• Linear Formula: CH3CH2CH2CO2C(CH=CH2)(CH3)CH2CH2CH=C(CH3)2

DETAILS

MP Biomedicals - 05208600

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W263907

Packaging
1 kg in aluminum bottle
1 sample in glass bottle
250 g in poly bottle
4, 9 kg in poly drum