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

• ChemBase ID: 106132
• Molecular Formular: C12H20O2
• Molecular Mass: 196.286
• Monoisotopic Mass: 196.14632988
• SMILES: CC(=CCCC(C)(OC(=O)C)C=C)C
• Canonical SMILES: C=CC(OC(=O)C)(CCC=C(C)C)C
• InChI: InChI=1S/C12H20O2/c1-6-12(5,14-11(4)13)9-7-8-10(2)3/h6,8H,1,7,9H2,2-5H3
• InChIKey: UWKAYLJWKGQEPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-dimethylocta-1,6-dien-3-yl acetate
• IUPAC Traditional name: linalyl acetate
• Synonyms: Linalyl acetate; 3,7-Dimethyl-1,6-octadien-3-yl acetate; Aetic Acid Linalool Ester; Bergamiol; 3,7-Dimethyl-1,6-Octadien-3-ol Acetate; Linalool Acetate; LINALYL ACETATE; Bergamol; 3,7-Dimethyl-1,6-octadien-3-yl acetate; Linalyl acetate; 3,7-Dimethylocta-1,6-dien-3-yl acetate; 乙酸芳樟酯; 3,7-二甲基-1,6-辛二烯-3-醇乙酸酯; 3,7-二甲基-1,6-辛二烯-3-醇乙酸酯; 乙酸芳樟酯

Database IDs

• CAS Number: 115-95-7
• EC Number: 204-116-4
• MDL Number: MFCD00008907
• Beilstein Number: 1724500
• PubChem SID: 162092967; 24901214; 24901215; 24896327; 24869599
• PubChem CID: 8294
• CHEMBL: 502773
• Chemspider ID: 13850082
• FEMA ID: 2636
• Wikipedia Title: Linalyl_acetate
• Council of Europe Number: 203
• Flavis Number: 9.013

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0886178
• LogD (pH = 7.4): 3.0886178
• Log P: 3.0886178
• Molar Refractivity: 59.3581 cm^3
• Polarizability: 23.118528 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Insoluble in water; Soluble in ethanol and diethyl ether
• Apperance: Colorless liquid
• Melting Point: 85°C
• Boiling Point: 220 °C(lit.); 220°C
• Flash Point: 201.2 °F; 69.6°C (157.28°F); 84°C; 94 °C
• Density: 0.895 g/cm^3; 0.895 g/ml; 0.901 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.450; n20/D 1.453(lit.)
• Vapor Pressure: 0.1 mmHg ( 20 °C)
• Vapor Density: 6.8 (vs air)
• Organoleptic: floral; fruity; pear; sweet; floral; fruity; sweet

Safety Information

• Storage Condition: 2-8°C, Protect from light
• RTECS: RG5910000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38; R:36/37/38
• Safety Statements: 26; S:20-25-26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Regulation Compliance: FCC; FDA 21 CFR (182.60)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥80%; ≥95% (GC); ≥97%; 95+%; 97%
• Grade: Kosher; natural; NI; technical
• Description: synthetic
• Linear Formula: CH3CO2C(CH=CH2)(CH3)CH2CH2CH=C(CH3)2

DETAILS

MP Biomedicals - 05209602

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W263613

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

Sigma Aldrich - L2807

Packaging
250 mL in glass bottle

Sigma Aldrich - W263605

Packaging
1 kg in poly bottle
1 sample in glass bottle
9, 20 kg in comp drum