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

• ChemBase ID: 112538
• Molecular Formular: C10H16O
• Molecular Mass: 152.23344
• Monoisotopic Mass: 152.12011513
• SMILES: [C@H]12CC[C@](C)(C1)C(=O)C2(C)C
• Canonical SMILES: O=C1[C@]2(C)CC[C@H](C1(C)C)C2
• InChI: InChI=1S/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3/t7?,10-/m1/s1
• InChIKey: LHXDLQBQYFFVNW-OMNKOJBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4S)-4-hydrogenio-1,3,3-trimethylbicyclo[2.2.1]heptan-2-one; (1R,4S)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-one
• IUPAC Traditional name: (1R,4S)-4-hydrogenio-1,3,3-trimethylbicyclo[2.2.1]heptan-2-one; ( -)-fenchone
• Synonyms: L-FENCHONE; (-)-1,3,3-Trimethyl-2-norbornanone; (-)-Fenchone; (1R)-(-)-Fenchone; (1R)-1,3,3-Trimethylbicyclo[2.2.1]heptan-2-one; L-Fenchone; (1R)-(-)-Fenchone; (-)-Fenchone; (-)-1,3,3-三甲基-2-降冰片酮; (-)-葑酮; (1R)-(-)-葑酮; (1R)-1,3,3-三甲基二环[2.2.1]庚-2-酮; L-茴香酮; (1R)-(-)-葑酮; (-)-葑酮

Database IDs

• CAS Number: 7787-20-4
• EC Number: 232-107-5
• MDL Number: MFCD00151104
• Beilstein Number: 2042710
• PubChem SID: 24869924; 24851759; 24902032; 162097345
• PubChem CID: 82229

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.06492
• LogD (pH = 7.4): 3.06492
• Log P: 3.06492
• Molar Refractivity: 44.5438 cm^3
• Polarizability: 17.763361 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 5-6 °C(lit.)
• Boiling Point: 191-195 °C(lit.); 192-194 °C(lit.)
• Flash Point: 125.6 °F; 52 °C
• Density: 0.945 g/mL at 20 °C(lit.); 0.948 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.461(lit.); n20/D 1.463
• Optical Rotation: [α]20/D -51°, neat; [α]20/D -52±2°, neat; [α]24/D -50.5°, neat
• Organoleptic: sweet; vanilla

Safety Information

• UN Number: 1224
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• Safety Statements: 23-24/25
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1224 3/PG 3

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥96.0% (sum of enantiomers, GC); ≥98%
• Grade: Halal; Kosher; purum
• Empirical Formula (Hill Notation): C10H16O

DETAILS

MP Biomedicals - 05224561

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 196436

Packaging
50 g in glass bottle

Sigma Aldrich - W507709

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in steel drum

Sigma Aldrich - 46200

Other Notes
Oxidation reactions1