2-tert-Butyloxirane

HCID 92174

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 2245-30-9
Standard SMILES: CC(C)(C)C1CO1
InChIKey: HEAYDCIZOFDHRM-UHFFFAOYSA-N
Molecular formula: C6H12O
Average molar mass: 100.16 g/mol
Monoisotopic mass: 100.088815

Names & identifiers

Preferred name: 2-tert-Butyloxirane
IUPAC: 2-tert-butyloxirane
English name: 3,3-Dimethyl-1,2-epoxybutane
Molecular formula: C6H12O
Molecular weight: 100.16

Names & synonyms

3,3-Dimethyl-1,2-epoxybutane2-tert-Butyloxiranetert-Butyloxirane1,1-Dimethylethyl-oxiraneEINECS 218-831-4NSC 356829Oxirane, 2-(1,1-dimethylethyl)-RefChem:267171218-831-4HEAYDCIZOFDHRM-UHFFFAOYSA-N2245-30-9tert-Butylethylene oxide

Show more names

Nsc356829NISTC22453093,3-Dimethyl-2-epoxybutane2-(1,1-Dimethylethyl)oxirane

3,3-Dimethylbutene oxideMFCD000515902-(tert-butyl)oxiraneOxirane, (1,1-dimethylethyl)-3,3-dimethyl-1-butene oxide1,2-epoxy-3,3-dimethylbutane(+/-)-2-(tert-Butyl)oxiraneButane, 1,2-epoxy-3,3-dimethyl-

Database identifiers

CAS: 2245-30-9
PubChem CID: 92174
DTXSID: DTXSID001020954
UNII: Y989ZTU93M
EC Number: 218-831-4
Nikkaji: J213.137D

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 12.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 7
Formal charge: 0
Complexity: 70.7

Physicochemical properties

Boiling point: 95 · 95-96°C
Density: 0 · 0,822 g/cm3
refractive index: 1.401 · 1.4010
Flash point: -1 °C · -1°C
form: liquid
color: Colourless
BRN: 102478 · 102478
InChI: InChI=1S/C6H12O/c1-6(2,3)5-4-7-5/h5H,4H2,1-3H3
InChIKey: HEAYDCIZOFDHRM-UHFFFAOYSA-N
SMILES: O1CC1C(C)(C)C
UNSPSC Code: 12352200 · 12352200
Symbol(GHS): 2 · GHS02,GHS07
Signal word: Danger
Hazard statements: 225 · H225-H315-H319-H335
Precautionary statements: 210 · P210-P280-P303+P361+P353
Hazard Codes: Xn
Risk Statements: 11 · 11-36/37/38-22
Safety Statements: 16 · 16-23-33-36
RIDADR: 1993 · 1993
WGK Germany: 3 · WGK 3
HazardClass: 3 · 3
PackingGroup: II
HS Code: 2910900090 · 2910900090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 OralEye · Acute Tox. 4 OralEye Irrit. 2

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H225 (85.7%): Highly Flammable liquid and vapor [Danger Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 7 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationChemical: Oxirane, (1,1-dimethylethyl)-

Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia

Hazard Classes and CategoriesFlam. Liq. 2 (85.7%)

Safety data

wgk: WGK 3
ridadr: 1993
hs_code: 2910900090
risk_code: 11-36/37/38-22
Signal word: Danger
Symbol(GHS): GHS02,GHS07
hazard_code: Xn
safety_code: 16-23-33-36
hazard_class: 3
Storage Class: 11 - Combustible Solids
packing_group: II
Hazard statements: H225-H315-H319-H335
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2
Precautionary statements: P210-P280-P303+P361+P353

Chemistry & industry

Applications · 2 items

Description3,3-Dimethyl-1,2-epoxybutane is a hydrocarbon organic compound that can be synthesised by the high-temperature reaction of isopropyl chloride with excess styrene in organic solvents and purified by distillation and recrystallisation.3,3-Dimethyl-1,2-epoxybutane reacts with alkyl halides to form a homologous series of epoxides. It also reacts stereoselectively with aldehydes and ketones.

Uses3,3-Dimethyl-1,2-epoxybutane is used as pharm and intermediates.