(2,2-dimethyl-1,3-dioxolan-4-yl)methanol

• ChemBase ID: 103528
• Molecular Formular: C6H12O3
• Molecular Mass: 132.15768
• Monoisotopic Mass: 132.07864424
• SMILES: CC1(C)OCC(CO)O1
• Canonical SMILES: OCC1COC(O1)(C)C
• InChI: InChI=1S/C6H12O3/c1-6(2)8-4-5(3-7)9-6/h5,7H,3-4H2,1-2H3
• InChIKey: RNVYQYLELCKWAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,2-dimethyl-1,3-dioxolan-4-yl)methanol
• IUPAC Traditional name: solketal
• Synonyms: 1,2-Isopropylidene-rac-glycerol; (±)-2,2-Dimethyl-1,3-dioxolane-4-methanol; (±)-2,2-Dimethyl-4-hydroxymethyl-1,3-dioxolane; Solketal; DL-1,2-Isopropylideneglycerol; Isopropylidene glycerol; (2,2-dimethyl-1,3-dioxolan-4-yl)methanol; (+/-)-2,2-Dimethyl-1,3-dioxolane-4-methanol; (+/-)-2,3-O-Isopropylideneglycerol; Solketal; 2,2-Dimethyl-1,3-dioxolane-4-methanol; DL-1,2-Isopropylideneglycerol; 2,2-Dimethyl-4-hydroxymethyl-1,3-dioxolane; SOLKETAL; DL-α,β-Isopropylideneglycerol; (±)-2,2-二甲基-1,3-二氧戊环-4-甲醇; (±)-2,2-二甲基-4-羟甲基-1,3-二氧戊环; 丙酮缩甘油?; DL-1,2-异亚丙基甘油; 2,2-二甲基-1,3-二氧戊环-4-甲醇; DL-α,β-异亚丙基甘油

Database IDs

• CAS Number: 100-79-8
• EC Number: 202-888-7
• MDL Number: MFCD00063238
• Beilstein Number: 104465
• Merck Index: 145213
• PubChem SID: 24881511; 162090864; 24847503
• PubChem CID: 7528
• Chemspider ID: 7247
• Wikipedia Title: Solketal

CALCULATED PROPERTIES

• Acid pKa: 14.596533
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.13658941
• LogD (pH = 7.4): -0.13658944
• Log P: -0.13658941
• Molar Refractivity: 32.7231 cm^3
• Polarizability: 13.110614 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Miscible in water
• Melting Point: -27°C; 58 - 61°C
• Boiling Point: 188-189 °C(lit.); 188-189 oC; 188-190°C; 189-191 °C
• Flash Point: 194 °F; 80 oC; 80°C(176°F); 90 °C
• Density: 1.063 g/mL at 25 °C(lit.); 1.064; 1.066 g/mL at 20 °C(lit.)
• Refractive Index: 1.4340; n20/D 1.434; n20/D 1.434(lit.)
• Hydrophobicity(logP): 0.252

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: JI0400000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: R:36
• Safety Statements: S:26
• TSCA Listed: 是
• GHS Hazard statements: H227
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: ≥97%; ≥97.0% (GC); 95%; 97%; 98%
• Grade: purum
• Empirical Formula (Hill Notation): C6H12O3

DETAILS

MP Biomedicals - 02152065

Acetone ketal of glycerine
Purity: ≥97%

Sigma Aldrich - 122696

Packaging
100, 500 g in glass bottle
3 kg in glass bottle