(1R,2R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol

• ChemBase ID: 145543
• Molecular Formular: C10H18O
• Molecular Mass: 154.24932
• Monoisotopic Mass: 154.1357652
• SMILES: C[C@@]12CC[C@@H](C1(C)C)C[C@H]2O
• Canonical SMILES: O[C@@H]1C[C@@H]2C([C@@]1(C)CC2)(C)C
• InChI: InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8-,10+/m1/s1
• InChIKey: DTGKSKDOIYIVQL-MRTMQBJTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
• IUPAC Traditional name: (1R,2R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
• Synonyms: Isoborneol; 异冰片

Database IDs

• CAS Number: 124-76-5
• EC Number: 204-712-4
• MDL Number: MFCD00074821
• PubChem SID: 162239748; 24895930; 24900674
• PubChem CID: 6321405
• FEMA ID: 2158
• Council of Europe Number: 2020
• Flavis Number: 2.059

CALCULATED PROPERTIES

• Acid pKa: 19.604824
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9894578
• LogD (pH = 7.4): 1.9894578
• Log P: 1.9894578
• Molar Refractivity: 45.3143 cm^3
• Polarizability: 18.31186 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212-214 °C (subl.)(lit.)
• Flash Point: 199.4 °F; 93 °C
• Organoleptic: vanilla; woody

Safety Information

• RTECS: NP7300000
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1325
• German water hazard class: 2
• Hazard Class: 4.1
• Packing Group: 2
• Risk Statements: 11-38
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H228-H315
• GHS Precautionary statements: P210
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1325 4.1/PG 2
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥95%; 95%
• Grade: FG; Kosher; NI
• Contains: 200 ppm BHT as stabilizer
• Empirical Formula (Hill Notation): C10H18O

DETAILS

Sigma Aldrich - W215805

Packaging
1 kg in poly bottle
1 sample in glass bottle
5, 10 kg in fiber drum

Sigma Aldrich - I13901

Packaging
25, 500 g in poly bottle