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

• ChemBase ID: 108396
• Molecular Formular: C15H26O2
• Molecular Mass: 238.36574
• Monoisotopic Mass: 238.19328007
• SMILES: CC(C)CC(=O)OC/C=C(\C)/CCC=C(C)C
• Canonical SMILES: CC(CC(=O)OC/C=C(/CCC=C(C)C)\C)C
• InChI: InChI=1S/C15H26O2/c1-12(2)7-6-8-14(5)9-10-17-15(16)11-13(3)4/h7,9,13H,6,8,10-11H2,1-5H3
• InChIKey: SOUKTGNMIRUIQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-dimethylocta-2,6-dien-1-yl 3-methylbutanoate
• IUPAC Traditional name: 3,7-dimethylocta-2,6-dien-1-yl 3-methylbutanoate
• Synonyms: Geranyl isovalerate; Neryl isovalerate; GERANYL ISOVALERATE; 异戊酸香叶酯; 异戊酸橙花酯

Database IDs

• CAS Number: 109-20-6; 3915-83-1
• EC Number: 203-655-2; 223-478-4
• MDL Number: MFCD00036514; MFCD00085361
• PubChem SID: 24901321; 24900986; 162089294
• PubChem CID: 5362830
• FEMA ID: 2518; 2778
• Council of Europe Number: 448; 508
• Flavis Number: 9.471; 9.453

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.3756323
• LogD (pH = 7.4): 4.3756323
• Log P: 4.3756323
• Molar Refractivity: 74.1101 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: 252 °C(lit.); 279 °C(lit.)
• Flash Point: >113 °C; >235.4 °F; 113 °C; 235.4 °F
• Density: 0.89 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.458(lit.)
• Organoleptic: apple; berry; melon; fruity; rose; herbaceous; vegetable; ethereal; sage; sweet

Safety Information

• RTECS: RG5927700; RG5927710
• 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; Eyeshields, Gloves
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥92%; ≥95%
• Grade: FG; Halal; Kosher; NI
• Contains: 0.10% alpha-tocopherol, synthetic as antioxidant
• Linear Formula: (CH3)2CHCH2CO2CH2CH=C(CH3)CH2CH2CH=C(CH3)2

DETAILS

MP Biomedicals - 05207203

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W251801

Packaging
1 kg in glass bottle
4 kg in steel drum
1 sample in glass bottle
9 kg in comp drum