(2S)-1-methoxypropan-2-ol

• ChemBase ID: 70291
• Molecular Formular: C4H10O2
• Molecular Mass: 90.121
• Monoisotopic Mass: 90.06807956
• SMILES: C([C@H](C)O)OC
• Canonical SMILES: COC[C@@H](O)C
• InChI: InChI=1S/C4H10O2/c1-4(5)3-6-2/h4-5H,3H2,1-2H3/t4-/m0/s1
• InChIKey: ARXJGSRGQADJSQ-BYPYZUCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-methoxypropan-2-ol
• IUPAC Traditional name: (2S)-1-methoxypropan-2-ol
• Synonyms: (S)-(-)-1-Methoxy-2-propanol; (S)-(+)-Propylene glycol 1-methyl ether; (S)-(+)-1-Methoxy-2-propanol; (S)-(+)-丙二醇 1-甲醚; (S)-(+)-1-甲氧基-2-丙醇

Database IDs

• CAS Number: 26550-55-0
• MDL Number: MFCD01632588
• Beilstein Number: 1718940
• PubChem SID: 24889146; 162036014
• PubChem CID: 6993459

CALCULATED PROPERTIES

• Acid pKa: 14.854453
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.14897755
• LogD (pH = 7.4): -0.14897756
• Log P: -0.14897755
• Molar Refractivity: 23.7236 cm^3
• Polarizability: 9.428219 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 33 °C; 91.4 °F
• Density: 0.921 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.403
• Optical Rotation: [α]20/D +22±2°, c = 10% in chloroform

Safety Information

• Storage Warning: IRRITANT
• UN Number: 3092
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• TSCA Listed: false
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3092 3/PG 3

Product Information

• Purity: ≥98.5% (sum of enantiomers); 95+%
• Empirical Formula (Hill Notation): C4H10O2

DETAILS

Sigma Aldrich - 88808

Packaging
1 mL in glass bottle