3,7-dimethyloct-6-en-1-yl formate

• ChemBase ID: 108322
• Molecular Formular: C11H20O2
• Molecular Mass: 184.2753
• Monoisotopic Mass: 184.14632988
• SMILES: CC(CCOC=O)CCC=C(C)C
• Canonical SMILES: O=COCCC(CCC=C(C)C)C
• InChI: InChI=1S/C11H20O2/c1-10(2)5-4-6-11(3)7-8-13-9-12/h5,9,11H,4,6-8H2,1-3H3
• InChIKey: DZNVIZQPWLDQHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-dimethyloct-6-en-1-yl formate
• IUPAC Traditional name: citronellyl formate
• Synonyms: Citronellyl formate; 3,7-Dimethyloct-6-en-1-yl formate; CITRONELLYL FORMATE; 甲酸香茅酯

Database IDs

• CAS Number: 105-85-1
• EC Number: 203-338-9
• MDL Number: MFCD00021050
• PubChem SID: 162093956; 24900999
• PubChem CID: 7778
• FEMA ID: 2314
• Council of Europe Number: 345
• Flavis Number: 9.078

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1444821
• LogD (pH = 7.4): 3.1444821
• Log P: 3.1444821
• Molar Refractivity: 55.1471 cm^3
• Polarizability: 21.513336 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 235 °C(lit.)
• Flash Point: 197.6 °F; 92 °C
• Density: 0.897 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.446(lit.)
• Organoleptic: apricot; honey; peach; plum; rose

Safety Information

• RTECS: RH3480000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39
• 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
• Regulation Compliance: FCC; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: 95+%
• Grade: Kosher; NI
• Linear Formula: HCO2CH2CH2CH(CH3)CH2CH2CH=C(CH3)2

DETAILS

Sigma Aldrich - W231401

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