(1R,2R,4S)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol

• ChemBase ID: 140673
• Molecular Formular: C10H18O
• Molecular Mass: 154.24932
• Monoisotopic Mass: 154.1357652
• SMILES: C[C@@]12CC[C@@H](C1)C([C@@H]2O)(C)C
• Canonical SMILES: O[C@@H]1[C@]2(C)CC[C@H](C1(C)C)C2
• InChI: InChI=1S/C10H18O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7-8,11H,4-6H2,1-3H3/t7-,8-,10+/m0/s1
• InChIKey: IAIHUHQCLTYTSF-OYNCUSHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,4S)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol
• IUPAC Traditional name: (1R,2R,4S)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol
• Synonyms: Fenchol; Fenchyl alcohol; (+)-Fenchol; (1R)-1,3,3-Trimethylbicyclo[2.2.1]heptan-2-ol; 1,3,3-Trimethyl-2-norbornanol; Fenchyl alcohol; (1R)-endo-(+)-Fenchyl alcohol; (+)-Fenchol; 葑醇; (+)-葑醇; (1R)-1,3,3-三甲基双环[2.2.1]庚-2-醇; 1,3,3-三甲基-2-降冰片烷醇; 小茴香醇; (1R)-endo-(+)-葑基醇; (+)-葑基醇

Database IDs

• CAS Number: 2217-02-9; 1632-73-1
• EC Number: 216-639-5
• MDL Number: MFCD00003760
• Beilstein Number: 2038082
• PubChem SID: 162234914; 24869922; 24851760; 24869923
• PubChem CID: 6997371
• FEMA ID: 2480

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1453652
• LogD (pH = 7.4): 2.1453652
• Log P: 2.1453652
• Molar Refractivity: 45.1603 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: 37-41 °C; 39.0-45.0 °C(lit.); 39-45 °C(lit.); 43-46 °C
• Boiling Point: 201-202 °C(lit.)
• Flash Point: 165.2 °F; 74 °C
• Optical Rotation: [α]20/D +10.0±1°, c = 10% in ethanol; [α]20/D +11.0±0.5°, c = 10% in ethanol

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 1325
• German water hazard class: 2; 3
• Hazard Class: 4.1
• Packing Group: 2
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• RID/ADR: UN 1325 4.1/PG 2

Product Information

• Purity: ≥96%; ≥96.0% (sum of enantiomers, GC); ≥99.0% (sum of enantiomers, GC); 96%
• Grade: analytical standard, for terpene analysis; Kosher; purum
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C10H18O

DETAILS

Sigma Aldrich - W248010

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

Sigma Aldrich - 196444

Packaging
100 g in glass bottle

Sigma Aldrich - 46198

Other Notes
Chiral building block1,2