(2S)-1,4-dioxaspiro[4.5]decan-2-ylmethanol

• ChemBase ID: 139068
• Molecular Formular: C9H16O3
• Molecular Mass: 172.22154
• Monoisotopic Mass: 172.10994437
• SMILES: C1CCC2(CC1)OC[C@@H](O2)CO
• Canonical SMILES: OC[C@H]1COC2(O1)CCCCC2
• InChI: InChI=1S/C9H16O3/c10-6-8-7-11-9(12-8)4-2-1-3-5-9/h8,10H,1-7H2/t8-/m0/s1
• InChIKey: XUGYZVQSZWPABZ-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1,4-dioxaspiro[4.5]decan-2-ylmethanol
• IUPAC Traditional name: (2S)-1,4-dioxaspiro[4.5]decan-2-ylmethanol
• Synonyms: (S)-(+)-1,4-Dioxaspiro[4.5]decane-2-methanol; D-α,β-Cyclohexylideneglycerol; (S)-(+)-1,4-二氧杂螺[4.5]癸烷-2-甲醇; D-α,β-环己亚基甘油

Database IDs

• CAS Number: 95335-91-4
• MDL Number: MFCD08276891
• Beilstein Number: 108000
• PubChem SID: 162233319; 24857694
• PubChem CID: 12334412

CALCULATED PROPERTIES

• Acid pKa: 14.596491
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1179996
• LogD (pH = 7.4): 1.1179996
• Log P: 1.1179996
• Molar Refractivity: 44.4595 cm^3
• Polarizability: 17.882978 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 118-120 °C/5 mmHg(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 1.096 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.477(lit.); n20/D 1.480
• Optical Rotation: [α]20/D +5.9±0.5°, c = 5% in methanol; [α]20/D +9.5°, neat

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (sum of enantiomers, GC); 98%
• Empirical Formula (Hill Notation): C9H16O3

DETAILS

Sigma Aldrich - 29400

Other Notes
Chiral building block; used e.g. in the synthesis of glycerides and carbohydrates1
Packaging
5, 25 mL in glass bottle