2,5-dimethylcyclohexan-1-ol

• ChemBase ID: 109575
• Molecular Formular: C8H16O
• Molecular Mass: 128.21204
• Monoisotopic Mass: 128.12011513
• SMILES: CC1CCC(C)C(O)C1
• Canonical SMILES: CC1CCC(C(C1)O)C
• InChI: InChI=1S/C8H16O/c1-6-3-4-7(2)8(9)5-6/h6-9H,3-5H2,1-2H3
• InChIKey: RUADGOLRFXTMCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethylcyclohexan-1-ol
• IUPAC Traditional name: 2,5-dimethylcyclohexan-1-ol
• Synonyms: 2,5-DIMETHYLCYCLOHEXANOL; 2,5-Dimethylcyclohexanol; 2,5-二甲基环己醇

Database IDs

• CAS Number: 3809-32-3
• EC Number: 223-281-3
• MDL Number: MFCD00001504
• Beilstein Number: 2232616
• PubChem SID: 162095308; 24846487
• PubChem CID: 97959

CALCULATED PROPERTIES

• Acid pKa: 18.980639
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9326853
• LogD (pH = 7.4): 1.9326854
• Log P: 1.9326854
• Molar Refractivity: 38.2957 cm^3
• Polarizability: 15.356882 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 156.2 °F; 69 °C
• Density: 0.908 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.458

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥98.0% (total assay of isomers, GC)
• Grade: analytical standard
• Empirical Formula (Hill Notation): C8H16O

DETAILS

MP Biomedicals - 05211637

MP Biomedicals Rare Chemical collection