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

• ChemBase ID: 112634
• Molecular Formular: C15H26O2
• Molecular Mass: 238.36574
• Monoisotopic Mass: 238.19328007
• SMILES: CC(C)CC(=O)OC(C)(CCC=C(C)C)C=C
• Canonical SMILES: C=CC(OC(=O)CC(C)C)(CCC=C(C)C)C
• InChI: InChI=1S/C15H26O2/c1-7-15(6,10-8-9-12(2)3)17-14(16)11-13(4)5/h7,9,13H,1,8,10-11H2,2-6H3
• InChIKey: WCDGWAIZRYMVOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-dimethylocta-1,6-dien-3-yl 3-methylbutanoate
• IUPAC Traditional name: 3,7-dimethylocta-1,6-dien-3-yl 3-methylbutanoate
• Synonyms: LINALYL ISOVALERATE; Linalyl isovalerate; 异戊酸芳樟酯

Database IDs

• CAS Number: 1118-27-0
• EC Number: 214-259-4
• MDL Number: MFCD00048304
• PubChem SID: 162097743; 24901220
• PubChem CID: 240119
• FEMA ID: 2646
• Council of Europe Number: 449
• Flavis Number: 9.454

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.5207415
• LogD (pH = 7.4): 4.5207415
• Log P: 4.5207415
• Molar Refractivity: 73.1346 cm^3
• Polarizability: 28.65341 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 188 °C(lit.)
• Flash Point: 109 °C; 228.2 °F
• Density: 0.885 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.451(lit.)
• Organoleptic: apple; fruity; sage; sweet

Safety Information

• RTECS: RG5927200
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥95%
• Grade: NI
• Linear Formula: (CH3)2CHCH2CO2C(CH=CH2)(CH3)CH2CH2CH=C(CH3)2

DETAILS

MP Biomedicals - 05225071

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W264601

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