(1s,4s)-4-(2-hydroxypropan-2-yl)-1-methylcyclohexan-1-ol hydrate

• ChemBase ID: 130617
• Molecular Formular: C10H22O3
• Molecular Mass: 190.27988
• Monoisotopic Mass: 190.15689456
• SMILES: C[C@]1(CC[C@@H](CC1)C(O)(C)C)O.O
• Canonical SMILES: C[C@]1(O)CC[C@H](CC1)C(O)(C)C.O
• InChI: InChI=1S/C10H20O2.H2O/c1-9(2,11)8-4-6-10(3,12)7-5-8;/h8,11-12H,4-7H2,1-3H3;1H2/t8-,10+
• InChIKey: JGKJMBOJWVAMIJ-OFAZAQPOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1s,4s)-4-(2-hydroxypropan-2-yl)-1-methylcyclohexan-1-ol hydrate
• IUPAC Traditional name: (1s,4s)-4-(2-hydroxypropan-2-yl)-1-methylcyclohexan-1-ol hydrate
• Synonyms: p-Menthane-1,8-diol monohydrate; 反式-4-(1-羟基-1-甲基乙基)-1-甲基环己-1-醇; 对薄荷烷-1,8-二醇 一水合物

Database IDs

• CAS Number: 2451-01-6
• EC Number: 201-288-2
• MDL Number: MFCD00149225
• PubChem SID: 162224895; 24896899
• PubChem CID: 17141

CALCULATED PROPERTIES

• Acid pKa: 18.92679
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1867158
• LogD (pH = 7.4): 1.1867161
• Log P: 1.1867161
• Molar Refractivity: 49.371 cm^3
• Polarizability: 19.6566 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

DETAILS

Sigma Aldrich - M4031

包装
250 g in glass bottle
Application
Used in screening of essential oil from Artemisia scoparia leaves for free radical scavenging activity1