2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethan-1-ol

• ChemBase ID: 151725
• Molecular Formular: C7H14O3
• Molecular Mass: 146.18426
• Monoisotopic Mass: 146.09429431
• SMILES: CC1(OC[C@@H](O1)CCO)C
• Canonical SMILES: OCC[C@H]1COC(O1)(C)C
• InChI: InChI=1S/C7H14O3/c1-7(2)9-5-6(10-7)3-4-8/h6,8H,3-5H2,1-2H3/t6-/m0/s1
• InChIKey: YYEZYENJAMOWHW-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethan-1-ol
• IUPAC Traditional name: 2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
• Synonyms: (S)-(+)-2,2-Dimethyl-1,3-dioxolane-4-ethanol; (4S)-(+)-4-(2-Hydroxyethyl)-2,2-dimethyl-1,3-dioxolane; (S)-(+)-2,2-二甲基-1,3-二氧戊环-4-乙醇; (4S)-(+)-4-(2-羟乙基)-2,2-二甲基-1,3-二氧戊环

Database IDs

• CAS Number: 32233-43-5
• MDL Number: MFCD02682967
• PubChem SID: 24880625; 162245875
• PubChem CID: 11051805

CALCULATED PROPERTIES

• Acid pKa: 15.88584
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.07662967
• LogD (pH = 7.4): -0.07662967
• Log P: -0.07662967
• Molar Refractivity: 37.5885 cm^3
• Polarizability: 14.936832 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: liquid
• Boiling Point: 98 °C/15 mmHg(lit.)
• Flash Point: 100 °C; 212 °F
• Density: 1.027 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4380(lit.)
• Optical Rotation: [α]20/D +2°, c = 1% in chloroform

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C7H14O3

DETAILS

Sigma Aldrich - 571326

Packaging
5, 25 g in glass bottle