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

• ChemBase ID: 151515
• Molecular Formular: C12H22O
• Molecular Mass: 182.30248
• Monoisotopic Mass: 182.16706532
• SMILES: CCC1([C@]2(CC[C@H](C2)C1(C)C)C)O
• Canonical SMILES: CCC1(O)[C@@]2(C)CC[C@@H](C1(C)C)C2
• InChI: InChI=1S/C12H22O/c1-5-12(13)10(2,3)9-6-7-11(12,4)8-9/h9,13H,5-8H2,1-4H3/t9-,11+,12?/m1/s1
• InChIKey: KIPCKEJKGCXRGA-BVAQLPTGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4R)-2-ethyl-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol
• IUPAC Traditional name: (1S,4R)-2-ethyl-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol
• Synonyms: 2-Ethylfenchol; 2-乙基小茴香醇

Database IDs

• CAS Number: 18368-91-7
• EC Number: 242-243-7
• MDL Number: MFCD00151757
• Beilstein Number: 3044187
• PubChem SID: 162245668; 24901734
• PubChem CID: 71311522
• FEMA ID: 3491
• Council of Europe Number: 10208
• Flavis Number: 2.095

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9484632
• LogD (pH = 7.4): 2.9484644
• Log P: 2.9484644
• Molar Refractivity: 54.3225 cm^3
• Polarizability: 22.001043 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 105 °C/15 mmHg(lit.)
• Flash Point: 190.4 °F; 88 °C
• Density: 0.956 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.482(lit.)
• Optical Rotation: [α]20/D -12°, c = 1.5 in ethanol
• Organoleptic: berry; lime; earthy; vanilla

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Regulation Compliance: FCC

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥97%
• Grade: Halal; Kosher
• Empirical Formula (Hill Notation): C12H22O

DETAILS

Sigma Aldrich - W349100

Biochem/physiol Actions
Taste at 10 ppm
Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in poly drum