2-butyloxirane

• ChemBase ID: 122895
• Molecular Formular: C6H12O
• Molecular Mass: 100.15888
• Monoisotopic Mass: 100.088815
• SMILES: O1CC1CCCC
• Canonical SMILES: CCCCC1CO1
• InChI: InChI=1S/C6H12O/c1-2-3-4-6-5-7-6/h6H,2-5H2,1H3
• InChIKey: WHNBDXQTMPYBAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyloxirane
• IUPAC Traditional name: oxirane, butyl-
• Synonyms: 1-Hexene oxide; Butyloxirane; 1,2-Epoxyhexane; n-Butyloxirane; 2-butyloxirane; 1-己烯氧化物; 丁基环氧乙烷; 1,2-环氧己烷

Database IDs

• CAS Number: 1436-34-6
• EC Number: 215-864-6
• MDL Number: MFCD00005154
• Beilstein Number: 102568
• PubChem SID: 162217248; 24863209
• PubChem CID: 15036

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7812593
• LogD (pH = 7.4): 1.7812593
• Log P: 1.7812593
• Molar Refractivity: 29.1883 cm^3
• Polarizability: 11.74312 Å^3
• Polar Surface Area: 12.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 118-120 °C(lit.); 118-120°C
• Flash Point: 15 °C; 15°C(59°F); 59 °F
• Density: 0.831 g/mL at 25 °C(lit.); 0.832
• Refractive Index: 1.4060; n20/D 1.406(lit.)

Safety Information

• RTECS: MO3630000
• European Hazard Symbols: Flammable (F); Irritant (Xi); Harmful (Xn)
• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-22-36/37/38; 11-36/37/38
• Safety Statements: 26; 9-16-26-33-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H315-H319-H335; H225-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P210-P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: 96%; 97%
• Impurities: <3% acetic acid
• Empirical Formula (Hill Notation): C6H12O

DETAILS

Sigma Aldrich - 377171

Packaging
25, 100 g in glass bottle