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65031-96-1 molecular structure
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(2S)-oxiran-2-ylmethyl butanoate

ChemBase ID: 149260
Molecular Formular: C7H12O3
Molecular Mass: 144.16838
Monoisotopic Mass: 144.07864424
SMILES and InChIs

SMILES:
CCCC(=O)OC[C@@H]1CO1
Canonical SMILES:
CCCC(=O)OC[C@@H]1CO1
InChI:
InChI=1S/C7H12O3/c1-2-3-7(8)10-5-6-4-9-6/h6H,2-5H2,1H3/t6-/m0/s1
InChIKey:
YLNSNVGRSIOCEU-LURJTMIESA-N

Cite this record

CBID:149260 http://www.chembase.cn/molecule-149260.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-oxiran-2-ylmethyl butanoate
[(2S)-oxiran-2-yl]methyl butanoate
IUPAC Traditional name
(2S)-oxiran-2-ylmethyl butanoate
Synonyms
(S)-(+)-Glycidyl butyrate
(S)-Oxiran-2-ylMethyl butyrate
(S)-(+)-Glycidyl butyrate
(S)-(+)-缩水甘油丁酯
(S)-(+)-丁酸缩水甘油酯
CAS Number
65031-96-1
MDL Number
MFCD00273369
Beilstein Number
8198560
PubChem SID
162243428
24869703
PubChem CID
6999819

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.90891945  LogD (pH = 7.4) 0.90891945 
Log P 0.90891945  Molar Refractivity 35.3854 cm3
Polarizability 14.39813 Å3 Polar Surface Area 38.83 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
90 °C/19 mmHg(lit.) expand Show data source
90°C/19mm expand Show data source
Flash Point
185 °F expand Show data source
85 °C expand Show data source
85°C(185°F) expand Show data source
Density
1.018 expand Show data source
1.018 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4280 expand Show data source
n20/D 1.428(lit.) expand Show data source
Optical Rotation
[α]21/D +31°, neat expand Show data source
+31 (neat) expand Show data source
European Hazard Symbols
X 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
21/22-36/37/38 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-36/37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H315-H319-H335-H227 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P210-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
97% expand Show data source
98% expand Show data source
98%, ee 98% expand Show data source
Empirical Formula (Hill Notation)
C7H12O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 460508 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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