(1S,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexan-1-ol

• ChemBase ID: 136771
• Molecular Formular: C10H20O
• Molecular Mass: 156.2652
• Monoisotopic Mass: 156.15141526
• SMILES: C[C@@H]1CC[C@H]([C@H](C1)O)C(C)C
• Canonical SMILES: C[C@@H]1CC[C@H]([C@H](C1)O)C(C)C
• InChI: InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10+/m1/s1
• InChIKey: NOOLISFMXDJSKH-UTLUCORTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexan-1-ol
• IUPAC Traditional name: (+)-neomenthol
• Synonyms: (+)-Neomenthol; (1S,2S,5R)-(+)-Neomenthol; (1S,2S,5R)-2-Isopropyl-5-methylcyclohexanol; D-Neomenthol; [1S-(1β,2β,5α)]-5-Methyl-2-(1-methylethyl)cyclohexanol; D-Neomenthol; (+)-Neomenthol; (±)-Neomenthol; (1S,2S,5R)-(+)-Neomenthol; (+)-新薄荷醇; (1S,2S,5R)-(+)-新薄荷醇; (1S,2S,5R)-2-异丙基-5-甲基环己醇; D-新薄荷醇; [1S-(1β,2β,5α)]-5-甲基-2-(1-甲基乙基)环己醇; D-新薄荷醇; (+)-新薄荷醇; (±)-新薄荷醇; (1S,2S,5R)-(+)-新薄荷醇

Database IDs

• CAS Number: 2216-52-6; 3623-51-6
• EC Number: 218-691-4; 222-824-1
• MDL Number: MFCD00062981; MFCD00062980
• Beilstein Number: 2037488; 3194261
• PubChem SID: 24886260; 24854085; 24901230; 162231040; 24886261
• PubChem CID: 439263
• FEMA ID: 2666
• Council of Europe Number: 2028
• Flavis Number: 2.063

CALCULATED PROPERTIES

• Acid pKa: 19.549648
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.664273
• LogD (pH = 7.4): 2.6642733
• Log P: 2.6642733
• Molar Refractivity: 47.4453 cm^3
• Polarizability: 19.046404 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -22 °C(lit.); 51-52 °C
• Boiling Point: 209-210 °C(lit.); 95 °C/12 mmHg(lit.)
• Flash Point: 181.4 °F; 83 °C
• Density: 0.899 g/mL at 20 °C(lit.); 0.899 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.461(lit.)
• Vapor Pressure: 0.8 mmHg ( 20 °C)
• Optical Rotation: [α]20/D +21±1°, c = 10% in ethanol; [α]22/D +17.3°, neat; [α]24/D +16°, neat
• Organoleptic: camphoraceous

Safety Information

• RTECS: OT0450000; OT0706000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 37/38-41
• Safety Statements: 26-36
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.5% (sum of enantiomers, GC); ≥99%; ≥99.5% (GC); 97%
• Grade: analytical standard, for terpene analysis; Kosher; NI
• Optical Purity: enantiomeric ratio: ≥99.5:0.5 (GC)
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C10H20O

DETAILS

Sigma Aldrich - 235180

Packaging
25 g in poly bottle
5 g in glass bottle