(2S)-2-methyloxirane

• ChemBase ID: 104562
• Molecular Formular: C3H6O
• Molecular Mass: 58.07914
• Monoisotopic Mass: 58.04186481
• SMILES: O1[C@@H](C)C1
• Canonical SMILES: C[C@H]1CO1
• InChI: InChI=1S/C3H6O/c1-3-2-4-3/h3H,2H2,1H3/t3-/m0/s1
• InChIKey: GOOHAUXETOMSMM-VKHMYHEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-methyloxirane
• IUPAC Traditional name: (-)-propylene oxide
• Synonyms: (S)-(-)-1,2-Epoxypropane; (S)-(-)-Methyloxirane; (S)-(-)-Propylene oxide; (2S)-2-methyloxirane; (S)-1,2-Epoxypropane; (S)-Methyloxirane; (S)-(-)-PROPYLENE OXIDE; (S)-(-)-1,2-环氧丙烷; (S)-(-)-甲基环氧乙烷; (S)-(-)-氧化丙烯; (S)-(-)-环氧丙烷

Database IDs

• CAS Number: 16088-62-3
• EC Number: 240-241-0
• MDL Number: MFCD00064312
• Beilstein Number: 79765
• Merck Index: 147856
• PubChem SID: 24878433; 162091758
• PubChem CID: 146262

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.36959952
• LogD (pH = 7.4): 0.36959952
• Log P: 0.36959952
• Molar Refractivity: 15.4623 cm^3
• Polarizability: 6.223392 Å^3
• Polar Surface Area: 12.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -112.13°C
• Boiling Point: 33-34 °C(lit.); 34.23°C; 34-35°C
• Flash Point: -34.6 °F; -37 °C; -37.2°C; -37°C(-35°F)
• Auto Ignition Point: 1378 °F; 747.7°C
• Density: 0.829; 0.829 g/mL at 20 °C(lit.); 0.83 g/ml
• Refractive Index: 1.3670; n20/D 1.366; n20/D 1.366(lit.)
• Vapor Pressure: 439 mm Hg at 20°C; 8.59 psi ( 20 °C)
• Vapor Density: 2 (vs air)
• Optical Rotation: [α]20/D -14±1°, neat; -14 (neat)
• Hydrophobicity(logP): 0.247

Safety Information

• Storage Condition: 2-8°C
• RTECS: UJ2651000
• European Hazard Symbols: Highly flammable (F+); Toxic (T)
• UN Number: 1280; UN1280
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 1; I
• Australian Hazchem: 2WE
• Risk Statements: 45-12-20/21/22; 45-46-12-20/21/22-36/37/38; R:11
• Safety Statements: 53-45; S:9-16-29
• EU Classification: F1
• EU Hazard Identification Number: 3A
• Emergency Response Guidebook(ERG) Number: 127P
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS06; GHS07; GHS08
• GHS Signal Word: Danger
• Explode Limits: 37 %
• GHS Hazard statements: H224-H301-H311-H332-H315-H319-H335-H340-H350; H224-H302 + H312 + H332-H350
• GHS Precautionary statements: P201-P210-P280-P308 + P313; P210-P301+P310-P303+P361+P353-P305+P351+P338-P361-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 1280 3/PG 1
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥99.0% (sum of enantiomers, GC); 95%; 99%
• Grade: puriss.
• Empirical Formula (Hill Notation): C3H6O

DETAILS

MP Biomedicals - 02156417

1 ml = approx. 0.83 g

Sigma Aldrich - 540021

Packaging
5, 25 g in ampule
Legal Information
Manufactured under license by Shasun Chemicals and Drugs Limited, using Jacobsen HKR technology.

Sigma Aldrich - 82315

Other Notes
Chiral building block for introducing the (S)-2-hydroxypropyl group by epoxide opening with carbon nucleophiles 1,2,3