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

• ChemBase ID: 108748
• Molecular Formular: C17H22O2
• Molecular Mass: 258.35538
• Monoisotopic Mass: 258.16197994
• SMILES: CC(=CCCC(C)(OC(=O)c1ccccc1)C=C)C
• Canonical SMILES: C=CC(OC(=O)c1ccccc1)(CCC=C(C)C)C
• InChI: InChI=1S/C17H22O2/c1-5-17(4,13-9-10-14(2)3)19-16(18)15-11-7-6-8-12-15/h5-8,10-12H,1,9,13H2,2-4H3
• InChIKey: BTJXBZZBBNNTOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 126-64-7
• EC Number: 204-796-2
• MDL Number: MFCD00048302
• PubChem SID: 24901216; 162094702
• PubChem CID: 31353
• FEMA ID: 2638
• Council of Europe Number: 654
• Flavis Number: 9.771

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.142792
• LogD (pH = 7.4): 5.142792
• Log P: 5.142792
• Molar Refractivity: 80.0286 cm^3
• Polarizability: 30.867836 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 213 °C(lit.)
• Flash Point: >110 °C; >230 °F
• Density: 0.98 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.508(lit.)
• Organoleptic: gardenia; jasmine

Safety Information

• RTECS: DH3300000
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥95%
• Grade: Halal; Kosher
• Empirical Formula (Hill Notation): C17H22O2

DETAILS

MP Biomedicals - 05208599

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W263818

Packaging
1 kg in glass bottle
1 sample in glass bottle