1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl acetate

• ChemBase ID: 109735
• Molecular Formular: C12H20O2
• Molecular Mass: 196.286
• Monoisotopic Mass: 196.14632988
• SMILES: CC(=O)OC1CC2CCC1(C)C2(C)C
• Canonical SMILES: CC(=O)OC1CC2C(C1(C)CC2)(C)C
• InChI: InChI=1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3
• InChIKey: KGEKLUUHTZCSIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl acetate
• IUPAC Traditional name: pichtosin; bornyl acetate
• Synonyms: Acetic acid isobornyl ester; Isobornyl acetate; BORNYL ACETATE (ISO); L-(-)-Bornyl acetate; (1S,2S,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl acetate; 乙酸异冰片酯; L-(-)-乙酸龙脑酯

Database IDs

• CAS Number: 125-12-2; 5655-61-8
• EC Number: 204-727-6; 227-101-4
• MDL Number: MFCD00135943; MFCD00135942
• Beilstein Number: 3197572; 2502036
• Merck Index: 141339
• PubChem SID: 162089239
• PubChem CID: 6448

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4305832
• LogD (pH = 7.4): 2.4305832
• Log P: 2.4305832
• Molar Refractivity: 54.4658 cm^3
• Polarizability: 22.13721 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 220-224°C; 223-224°C
• Flash Point: 84°C(184°F); 89°C(192°F)
• Density: 0.980; 0.990
• Refractive Index: 1.4630; 1.4650

Safety Information

• RTECS: NP7350000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: R:36/37/38
• Safety Statements: S:20-25-26-37/39
• TSCA Listed: 是
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A

Product Information

• Purity: 94%; 95%
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

MP Biomedicals - 05212377

MP Biomedicals Rare Chemical collection