(1S,2S,5R)-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol

• ChemBase ID: 156841
• Molecular Formular: C10H18O
• Molecular Mass: 154.24932
• Monoisotopic Mass: 154.1357652
• SMILES: C[C@@]1(CC[C@@H]2C[C@H]1C2(C)C)O
• Canonical SMILES: C[C@]1(O)CC[C@@H]2C[C@H]1C2(C)C
• InChI: InChI=1S/C10H18O/c1-9(2)7-4-5-10(3,11)8(9)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8+,10+/m1/s1
• InChIKey: YYWZKGZIIKPPJZ-WEDXCCLWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,5R)-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol
• IUPAC Traditional name: (1S,2S,5R)-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol
• Synonyms: (1RS,2SR,5SR)-2,6,6-Trimethylbicyclo[3.1.1]heptan-2-ol; cis-Pinan-2-ol; (1RS,2SR,5SR)-2,6,6-三甲基双环[3.1.1]庚烷-2-醇; 顺式蒎烷-2-醇

Database IDs

• CAS Number: 4948-28-1
• EC Number: 225-591-4
• MDL Number: MFCD00067143
• Beilstein Number: 5476390
• PubChem SID: 162250978; 24887562
• PubChem CID: 5351450

CALCULATED PROPERTIES

• Log P: 1.8920337
• Molar Refractivity: 45.5544 cm^3
• Polarizability: 18.31186 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 19.910057
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8920335
• LogD (pH = 7.4): 1.8920337

PROPERTIES

Physical Property

• Melting Point: 68-71 °C
• Boiling Point: 205 °C(lit.)
• Flash Point: 174.2 °F; 79 °C
• Optical Rotation: [α]20/D +15.5±1°, c = 1% in ethanol

Safety Information

• RTECS: DT5080000
• European Hazard Symbols: Harmful (Xn)
• UN Number: 1325
• German water hazard class: 2
• Hazard Class: 4.1
• Packing Group: 2
• Risk Statements: 21/22-36/37/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 1325 4.1/PG 2

Product Information

• Purity: ≥99.0% (GC)
• Grade: puriss. p.a.; standard for GC
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C10H18O