(1S,2R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl pentanoate

• ChemBase ID: 136849
• Molecular Formular: C15H26O2
• Molecular Mass: 238.36574
• Monoisotopic Mass: 238.19328007
• SMILES: CCCCC(=O)O[C@@H]1C[C@@H]2CC[C@]1(C2(C)C)C
• Canonical SMILES: CCCCC(=O)O[C@@H]1C[C@H]2C([C@]1(C)CC2)(C)C
• InChI: InChI=1S/C15H26O2/c1-5-6-7-13(16)17-12-10-11-8-9-15(12,4)14(11,2)3/h11-12H,5-10H2,1-4H3/t11-,12+,15+/m0/s1
• InChIKey: ILUAVCBOWYHFAI-YWPYICTPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl pentanoate
• IUPAC Traditional name: (1S,2R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl pentanoate
• Synonyms: Bornyl valerate; 戊酸龙脑酯

Database IDs

• CAS Number: 7549-41-9
• EC Number: 231-435-6
• MDL Number: MFCD00672789
• PubChem SID: 162231117; 24900678
• PubChem CID: 16220080
• FEMA ID: 2164
• Council of Europe Number: 471
• Flavis Number: 9.153

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.0202565
• LogD (pH = 7.4): 4.0202565
• Log P: 4.0202565
• Molar Refractivity: 68.2947 cm^3
• Polarizability: 27.663206 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 136 °C/12 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 0.952 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.463(lit.)
• Optical Rotation: [α]20/D -18°, neat
• Organoleptic: berry; fruity; herbaceous; vanilla; woody

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• 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

Product Information

• Purity: ≥96%
• Impurities: 15-30% isobornyl valerate
• Empirical Formula (Hill Notation): C15H26O2

DETAILS

Sigma Aldrich - W216402

Biochem/physiol Actions
Taste at 1.0 ppm