[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol

• ChemBase ID: 152813
• Molecular Formular: C7H14O4
• Molecular Mass: 162.18366
• Monoisotopic Mass: 162.08920893
• SMILES: CC1(O[C@H]([C@@H](O1)CO)CO)C
• Canonical SMILES: OC[C@@H]1OC(O[C@H]1CO)(C)C
• InChI: InChI=1S/C7H14O4/c1-7(2)10-5(3-8)6(4-9)11-7/h5-6,8-9H,3-4H2,1-2H3/t5-,6-/m0/s1
• InChIKey: INVRLGIKFANLFP-WDSKDSINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
• IUPAC Traditional name: [(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
• Synonyms: (4S,5S)-2,2-Dimethyl-1,3-dioxolane-4,5-dimethanol; (+)-2,3-O-Isopropylidene-L-threitol; (+)-2,3-O-Isopropylidene-L-threitol; (4S,5S)-4,5-Bis(hydroxymethyl)-2,2-dimethyl-1,3-dioxolane; (4S,5S)-2,2-Dimethyl-1,3-dioxolane-4,5-dimethanol; (+)-2,3-O-异亚丙基-L-苏醇; (+)-2,3-O-异亚丙基-L-苏糖醇; (+)-2,3-O-亚异丙基-L-苏力糖醇; (4S,5S)-2,2-二甲基-1,3-二氧戊环-4,5-二甲醇

Database IDs

• CAS Number: 50622-09-8
• EC Number: 256-658-6
• MDL Number: MFCD00063761
• Beilstein Number: 1280797
• PubChem SID: 24881577; 162246956
• PubChem CID: 785242

CALCULATED PROPERTIES

• Acid pKa: 14.281928
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7669243
• LogD (pH = 7.4): -0.7669244
• Log P: -0.7669243
• Molar Refractivity: 38.6856 cm^3
• Polarizability: 15.614053 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45-49°C; 46-50 °C
• Boiling Point: 92-94 °C/0.1 mmHg(lit.); 92-94°C/0.1mm
• Flash Point: >110°C(230°F)
• Optical Rotation: [α]20/D +3.0±0.5°, c = 5% in ethanol; +3 (c=5 in ethanol)

Safety Information

• Storage Warning: Hygroscopic
• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0% (sum of enantiomers, GC); 98%
• Empirical Formula (Hill Notation): C7H14O4

DETAILS

Sigma Aldrich - 59539

Packaging
5 g in glass bottle