3,7-dimethylocta-2,6-dien-1-yl benzoate

• ChemBase ID: 112234
• Molecular Formular: C17H22O2
• Molecular Mass: 258.35538
• Monoisotopic Mass: 258.16197994
• SMILES: CC(=CCC/C(=C/COC(=O)c1ccccc1)/C)C
• Canonical SMILES: C/C(=C\COC(=O)c1ccccc1)/CCC=C(C)C
• InChI: InChI=1S/C17H22O2/c1-14(2)8-7-9-15(3)12-13-19-17(18)16-10-5-4-6-11-16/h4-6,8,10-12H,7,9,13H2,1-3H3
• InChIKey: YDVXYTIIPGKIJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-dimethylocta-2,6-dien-1-yl benzoate
• IUPAC Traditional name: 3,7-dimethylocta-2,6-dien-1-yl benzoate
• Synonyms: GERANYL BENZOATE; Geranyl benzoate; 苯甲酸香叶酯

Database IDs

• CAS Number: 94-48-4
• EC Number: 202-337-0
• MDL Number: MFCD00036513
• PubChem SID: 162097299; 24900979
• PubChem CID: 5353011
• FEMA ID: 2511
• Council of Europe Number: 639
• Flavis Number: 9.767

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.997683
• LogD (pH = 7.4): 4.997683
• Log P: 4.997683
• Molar Refractivity: 81.0041 cm^3
• Polarizability: 30.86791 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 305 °C(lit.)
• Flash Point: >110 °C; >230 °F
• Density: 0.996 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.517(lit.)
• Organoleptic: floral; sweet

Safety Information

• RTECS: RG5925300
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥95%
• Empirical Formula (Hill Notation): C17H22O2

DETAILS

MP Biomedicals - 05223073

MP Biomedicals Rare Chemical collection