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

• ChemBase ID: 136788
• Molecular Formular: C13H22O2
• Molecular Mass: 210.31258
• Monoisotopic Mass: 210.16197994
• SMILES: CCC(=O)O[C@H]1C[C@@H]2CC[C@]1(C2(C)C)C
• Canonical SMILES: CCC(=O)O[C@H]1C[C@H]2C([C@]1(C)CC2)(C)C
• InChI: InChI=1S/C13H22O2/c1-5-11(14)15-10-8-9-6-7-13(10,4)12(9,2)3/h9-10H,5-8H2,1-4H3/t9-,10-,13+/m0/s1
• InChIKey: FAFMZORPAAGQFV-OUJBWJOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl propanoate
• IUPAC Traditional name: (1S,2S,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl propanoate
• Synonyms: Isobornyl propionate; 丙酸异龙脑酯

Database IDs

• CAS Number: 2756-56-1
• EC Number: 220-410-5
• MDL Number: MFCD00270403
• PubChem SID: 162231057; 24900677
• PubChem CID: 23617863
• FEMA ID: 2163
• Council of Europe Number: 412
• Flavis Number: 9.131

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1311193
• LogD (pH = 7.4): 3.1311193
• Log P: 3.1311193
• Molar Refractivity: 59.0927 cm^3
• Polarizability: 23.978514 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 102 °C/16 mmHg(lit.)
• Flash Point: 210.2 °F; 99 °C
• Density: 0.971 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.463(lit.)
• Organoleptic: herbaceous; floral; vanilla

Safety Information

• 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: FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥92%
• Grade: Kosher
• Empirical Formula (Hill Notation): C13H22O2