(1R)-4-methyl-1-(propan-2-yl)cyclohex-3-en-1-ol

• ChemBase ID: 142934
• Molecular Formular: C10H18O
• Molecular Mass: 154.24932
• Monoisotopic Mass: 154.1357652
• SMILES: CC1=CC[C@](CC1)(C(C)C)O
• Canonical SMILES: CC1=CC[C@@](CC1)(O)C(C)C
• InChI: InChI=1S/C10H18O/c1-8(2)10(11)6-4-9(3)5-7-10/h4,8,11H,5-7H2,1-3H3/t10-/m0/s1
• InChIKey: WRYLYDPHFGVWKC-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-4-methyl-1-(propan-2-yl)cyclohex-3-en-1-ol
• IUPAC Traditional name: (1R)-1-isopropyl-4-methylcyclohex-3-en-1-ol
• Synonyms: (R)-p-Menth-1-en-4-ol; (R)-1-Isopropyl-4-methyl-3-cyclohexen-1-ol; (-)-Terpinen-4-ol; (R)-1-异丙基-4-甲基-3-环己烯-1-醇; (R)-对薄荷-1-烯-4-醇; (-)-4-萜品醇

Database IDs

• CAS Number: 20126-76-5
• MDL Number: MFCD00167108
• PubChem SID: 162237160; 24847242
• PubChem CID: 5325830

CALCULATED PROPERTIES

• Acid pKa: 19.999289
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3302047
• LogD (pH = 7.4): 2.330205
• Log P: 2.330205
• Molar Refractivity: 48.3079 cm^3
• Polarizability: 18.809866 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 174.2 °F; 79 °C
• Density: 0.934 g/mL at 20 °C
• Refractive Index: n20/D 1.479
• Optical Rotation: [α]20/D -25±5°, neat; [α]20/D -25±6°, neat

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.0% (sum of enantiomers, GC)
• Grade: analytical standard
• Optical Purity: enantiomeric ratio: ~2:1
• Empirical Formula (Hill Notation): C10H18O

DETAILS

Sigma Aldrich - 11584

Packaging
25 g in glass bottle