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

• ChemBase ID: 107961
• Molecular Formular: C11H18O2
• Molecular Mass: 182.25942
• Monoisotopic Mass: 182.13067982
• SMILES: CC(=CCCC(C)(OC=O)C=C)C
• Canonical SMILES: O=COC(CCC=C(C)C)(C=C)C
• InChI: InChI=1S/C11H18O2/c1-5-11(4,13-9-12)8-6-7-10(2)3/h5,7,9H,1,6,8H2,2-4H3
• InChIKey: JZOCDHMHLGUPFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-dimethylocta-1,6-dien-3-yl formate
• IUPAC Traditional name: 3,7-dimethylocta-1,6-dien-3-yl formate
• Synonyms: LINALYL FORMATE; Linalyl formate; 甲酸芳樟酯

Database IDs

• CAS Number: 115-99-1
• EC Number: 204-120-6
• MDL Number: MFCD00046140
• PubChem SID: 162088814; 24901218
• PubChem CID: 61040
• FEMA ID: 2642
• Council of Europe Number: 347
• Flavis Number: 9.08

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0399191
• LogD (pH = 7.4): 3.0399191
• Log P: 3.0399191
• Molar Refractivity: 54.8676 cm^3
• Polarizability: 21.274233 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 100-103 °C/10 mmHg(lit.)
• Flash Point: 186.8 °F; 86 °C
• Density: 0.914 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.455(lit.)
• Organoleptic: citrus; green; herbaceous; woody

Safety Information

• RTECS: RG5925600
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Grade: Halal; Kosher; NI
• Linear Formula: HCO2C(C=CH2)(CH3)CH2CH2CH=C(CH3)2

DETAILS

MP Biomedicals - 05205600

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W264202

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