Home > Compound List > Compound details
223906-38-5 molecular structure
click picture or here to close

(4R)-5,5-dimethyl-4-(propan-2-yl)-1,3-oxazolidin-2-one

ChemBase ID: 145952
Molecular Formular: C8H15NO2
Molecular Mass: 157.2102
Monoisotopic Mass: 157.11027873
SMILES and InChIs

SMILES:
CC(C)[C@@H]1C(OC(=O)N1)(C)C
Canonical SMILES:
CC([C@H]1NC(=O)OC1(C)C)C
InChI:
InChI=1S/C8H15NO2/c1-5(2)6-8(3,4)11-7(10)9-6/h5-6H,1-4H3,(H,9,10)/t6-/m1/s1
InChIKey:
QICFUFOXXNIZFF-ZCFIWIBFSA-N

Cite this record

CBID:145952 http://www.chembase.cn/molecule-145952.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4R)-5,5-dimethyl-4-(propan-2-yl)-1,3-oxazolidin-2-one
IUPAC Traditional name
(4R)-4-isopropyl-5,5-dimethyl-1,3-oxazolidin-2-one
Synonyms
(R)-(+)-4-Isopropyl-5,5-dimethyl-2-oxazolidinone
(R)-(+)-4-异丙基-5,5-二甲基-2-噁唑烷酮
CAS Number
223906-38-5
MDL Number
MFCD01321230
PubChem SID
24868257
162240152
PubChem CID
10583042

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
450669 external link Add to cart Please log in.
Data Source Data ID
PubChem 10583042 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.216943  H Acceptors
H Donor LogD (pH = 5.5) 1.6423758 
LogD (pH = 7.4) 1.6423752  Log P 1.6423758 
Molar Refractivity 41.4886 cm3 Polarizability 16.65312 Å3
Polar Surface Area 38.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
86-87 °C(lit.) expand Show data source
Flash Point
20 °C expand Show data source
68 °F expand Show data source
Optical Rotation
[α]20/D +47°, c = 1 in H2O expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
11-36/37/38 expand Show data source
Safety Statements
16-26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
Purity
98% expand Show data source
Empirical Formula (Hill Notation)
C8H15NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 450669 external link
Application
Versatile chiral auxiliary for asymmetric synthesis used in diastereoselective Michael additions.1
Packaging
250 mg in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle