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

• ChemBase ID: 119534
• Molecular Formular: C13H22O2
• Molecular Mass: 210.31258
• Monoisotopic Mass: 210.16197994
• SMILES: C(=O)(OC(C=C)(CCC=C(C)C)C)CC
• Canonical SMILES: CCC(=O)OC(CCC=C(C)C)(C=C)C
• InChI: InChI=1S/C13H22O2/c1-6-12(14)15-13(5,7-2)10-8-9-11(3)4/h7,9H,2,6,8,10H2,1,3-5H3
• InChIKey: WAQIIHCCEMGYKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-dimethylocta-1,6-dien-3-yl propanoate
• IUPAC Traditional name: linalool propionate
• Synonyms: 3,7-dimethylocta-1,6-dien-3-yl propionate; Linalyl propionate; 丙酸芳樟酯

Database IDs

• CAS Number: 144-39-8
• EC Number: 205-627-5
• MDL Number: MFCD00048607
• PubChem SID: 162108071; 24901219
• PubChem CID: 61098
• FEMA ID: 2645
• Council of Europe Number: 411
• Flavis Number: 9.13

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7891538
• LogD (pH = 7.4): 3.7891538
• Log P: 3.7891538
• Molar Refractivity: 63.985 cm^3
• Polarizability: 24.963202 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 115 °C/10 mmHg(lit.)
• Flash Point: 206.6 °F; 97 °C
• Density: 0.895 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.452(lit.)
• Organoleptic: herbaceous; pear; sweet

Safety Information

• RTECS: RG5927903
• 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
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥95%
• Grade: FG; Halal; Kosher; NI
• Linear Formula: C2H5CO2C(CH=CH2)(CH3)CH2CH2CH=C(CH3)2
• Classification: Genuine Natural Compounds

DETAILS

Sigma Aldrich - W264504

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