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

• ChemBase ID: 145539
• Molecular Formular: C12H20O2
• Molecular Mass: 196.286
• Monoisotopic Mass: 196.14632988
• SMILES: CC(=O)O[C@H]1C[C@@H]2CC[C@]1(C2(C)C)C
• Canonical SMILES: CC(=O)O[C@H]1C[C@H]2C([C@]1(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/t9-,10-,12+/m0/s1
• InChIKey: KGEKLUUHTZCSIP-JBLDHEPKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 125-12-2
• EC Number: 204-727-6
• MDL Number: MFCD00135943
• PubChem SID: 162239744; 24900676
• PubChem CID: 6950273
• FEMA ID: 2160
• Council of Europe Number: 2066
• Flavis Number: 9.218

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: 229-233 °C(lit.)
• Flash Point: 188.6 °F; 87 °C
• Density: 0.983 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4635(lit.)

Safety Information

• RTECS: NP7350000
• German water hazard class: 1
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Regulation Compliance: FDA 21 CFR (172.515)

Product Information

• Purity: ≥90%
• Grade: Kosher
• Empirical Formula (Hill Notation): C12H20O2

DETAILS

Sigma Aldrich - W216003

Packaging
1 kg in poly bottle
1 sample in glass bottle
10, 25 kg in poly drum