(1S,2S)-1-methyl-4-(prop-1-en-2-yl)cyclohexane-1,2-diol

• ChemBase ID: 141359
• Molecular Formular: C10H18O2
• Molecular Mass: 170.24872
• Monoisotopic Mass: 170.13067982
• SMILES: CC(=C)C1CC[C@]([C@H](C1)O)(C)O
• Canonical SMILES: CC(=C)C1CC[C@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C10H18O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8-9,11-12H,1,4-6H2,2-3H3/t8?,9-,10-/m0/s1
• InChIKey: WKZWTZTZWGWEGE-AGROOBSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S)-1-methyl-4-(prop-1-en-2-yl)cyclohexane-1,2-diol
• IUPAC Traditional name: (1S,2S)-1-methyl-4-(prop-1-en-2-yl)cyclohexane-1,2-diol
• Synonyms: (+)-(1S,2S,4R)-Limonene glycol; (+)-1-Hydroxyneodihydrocarveol; (1S,2S,4R)-8-p-Menth-8-ene-1,2-diol; (1S,2S,4R)-(+)-4-Isopropenyl-1-methylcyclohexan-1,2-diol; (1S,2S,4R)-(+)-p-Menth-8-en-1,2-diol; (1S,2S,4R)-(+)-Limonene-1,2-diol; (+)-1-羟基新二氢香芹醇; (1S,2S,4R)-(+)-对薄荷-8-烯-1,2-二醇; (1S,2S,4R)-8-对薄荷-8-烯-1,2-二醇; (1S,2S,4R)-(+)-4-异丙烯基-1-甲基环己-1,2-二醇; (1S,2S,4R)-(+)-二戊烯-1,2-二醇

Database IDs

• CAS Number: 38630-75-0
• Beilstein Number: 2325340
• PubChem SID: 162235593
• PubChem CID: 71310613

CALCULATED PROPERTIES

• Acid pKa: 13.726477
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1573275
• LogD (pH = 7.4): 1.1573274
• Log P: 1.1573275
• Molar Refractivity: 48.7509 cm^3
• Polarizability: 19.414877 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: [α]/D +45±5°, c = 1 in acetone

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (GC)
• Empirical Formula (Hill Notation): C10H18O2

DETAILS

Sigma Aldrich - 669768

Packaging
1, 5 g in glass bottle