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20487-40-5 molecular structure
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tert-butyl propanoate

ChemBase ID: 108514
Molecular Formular: C7H14O2
Molecular Mass: 130.18486
Monoisotopic Mass: 130.09937969
SMILES and InChIs

SMILES:
CCC(=O)OC(C)(C)C
Canonical SMILES:
CCC(=O)OC(C)(C)C
InChI:
InChI=1S/C7H14O2/c1-5-6(8)9-7(2,3)4/h5H2,1-4H3
InChIKey:
JAELLLITIZHOGQ-UHFFFAOYSA-N

Cite this record

CBID:108514 http://www.chembase.cn/molecule-108514.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl propanoate
IUPAC Traditional name
tert-butyl propionate
Synonyms
tert-BUTYL PROPIONATE
tert-Butyl propionate
丙酸叔丁酯
CAS Number
20487-40-5
MDL Number
MFCD00009304
Beilstein Number
1747857
PubChem SID
24855390
162094674
PubChem CID
88561

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.6770438  LogD (pH = 7.4) 1.6770438 
Log P 1.6770438  Molar Refractivity 35.8453 cm3
Polarizability 14.389824 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
118-118.5 °C(lit.) expand Show data source
Flash Point
21 °C expand Show data source
69.8 °F expand Show data source
Density
0.865 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.393 expand Show data source
n20/D 1.393(lit.) expand Show data source
UN Number
3272 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
10 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225 expand Show data source
GHS Precautionary statements
P210 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 3272 3/PG 2 expand Show data source
Purity
≥98.5% (GC) expand Show data source
95+% expand Show data source
99% expand Show data source
Grade
puriss. expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
CH3CH2COOC(CH3)3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05207664 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 254525 external link
Packaging
25, 100 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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