CAS 95530-58-8 (4R)-4-(Propan-2-yl)-1,3-oxazolidin-2-one (HCID 641505)

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Basic information

CAS: 95530-58-8
Standard SMILES: CC(C)[C@@H]1COC(=O)N1
InChIKey: YBUPWRYTXGAWJX-YFKPBYRVSA-N
Molecular formula: C6H11NO2
Average molar mass: 129.16 g/mol
Monoisotopic mass: 129.07897859

Names & identifiers

Preferred name: (4R)-4-(Propan-2-yl)-1,3-oxazolidin-2-one
IUPAC: (4R)-4-propan-2-yl-1,3-oxazolidin-2-one
English name: (R)-(+)-4-Isopropyl-2-oxazolidinone
Molecular formula: C6H11NO2
Molecular weight: 129.16

Names & synonyms

(R)-4-Isopropyl-2-oxazolidinone(4R)-4-(propan-2-yl)-1,3-oxazolidin-2-oneDTXSID90348923RefChem:403262DTXCID80299995619-146-795530-58-8(R)-4-isopropyloxazolidin-2-one(R)-(+)-4-Isopropyl-2-oxazolidinoneMFCD00075172(4R)-(+)-4-Isopropyl-2-oxazolidinone(4R)-4-propan-2-yl-1,3-oxazolidin-2-one

Show more names

TB-2042(R)-(+)-4-Isopropyl-(R)-Isopropyloxazolidinone4-isopropyl-2-oxazolidinoneR-4-Isopropyl-2-oxazolidone-4-Isopropyloxazolidin-2-one4-R-ISOPROPYL-OXAZOLIDIN-2-ONE(R)-(+)-4-Isopropyl-2-oxazolinone

2-Oxazolidinone, 4-(1-methylethyl)-, (4R)-(4R)-4-isopropyloxazolidin-2-one(4R)-4-isopropyl-1,3-oxazolidin-2-oneSCHEMBL136994(R)-4-isopropyl oxazolidinoneorb2940447SCHEMBL1936937(R)-4-iso-propyloxazolidin-2-one

Database identifiers

CAS: 95530-58-8
PubChem CID: 641505

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 38.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 9
Formal charge: 0
Complexity: 122

Physicochemical properties

Melting point: 70 · 70-73 °C
alpha: -18 · -18 º (c=1, ethanol)
Boiling point: 239.22 °C · 239.22°C (rough estimate)
Density: 1.04 g/cm3 · 1.04 g/cm3
refractive index: 1.43 · 1.4300 (estimate)
storage temp.: Sealed in dry,Room Temperature
solubility: very faint turbidity in EtOH
pka: 12.72 · 12.72±0.40(Predicted)
form: Crystalline Powder
color: White
optical activity: 20 · [α]20/D +17°, c = 6 in ethanol
Water Solubility: Soluble
BRN: 5376658 · 5376658
InChI: InChI=1S/C6H11NO2/c1-4(2)5-3-9-6(8)7-5/h4-5H,3H2,1-2H3,(H,7,8)/t5-/m0/s1
InChIKey: YBUPWRYTXGAWJX-YFKPBYRVSA-N
SMILES: O1C[C@@H](C(C)C)NC1=O

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) of reports.

Warning

H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information2-Oxazolidinone, 4-(1-methylethyl)-, (4R)-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (66.7%)

Safety data

F: 3
wgk: 3
hs_code: 29349990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 22-24/25-36-26
Hazard statements: H302-H315-H319-H332-H335
Precautionary statements: P261-P280-P305+P351+P338

Chemistry & industry

Applications

Uses(R)-4-Isopropyloxazolidin-2-one is a biochemical reagent that can be used as a biological material or organic compound for life science related research.