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40052-13-9 molecular structure
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3-(tert-butoxy)-3-oxopropanoic acid

ChemBase ID: 76927
Molecular Formular: C7H12O4
Molecular Mass: 160.16778
Monoisotopic Mass: 160.07355886
SMILES and InChIs

SMILES:
O(C(C)(C)C)C(=O)CC(=O)O
Canonical SMILES:
O=C(OC(C)(C)C)CC(=O)O
InChI:
InChI=1S/C7H12O4/c1-7(2,3)11-6(10)4-5(8)9/h4H2,1-3H3,(H,8,9)
InChIKey:
NGGGZUAEOKRHMA-UHFFFAOYSA-N

Cite this record

CBID:76927 http://www.chembase.cn/molecule-76927.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(tert-butoxy)-3-oxopropanoic acid
IUPAC Traditional name
3-(tert-butoxy)-3-oxopropanoic acid
Synonyms
mono-tert-Butyl malonate
Malonic acid mono-tert butyl ester
tert-Butyl hydrogen malonate
mono-tert-Butyl malonate
3-(tert-Butoxy)-3-oxopropanoic acid
3-(tert-Butoxy)-3-oxopropionic acid
(tert-Butoxycarbonyl)acetic acid
mono-(tert-Butyl) malonate 95%
3-Tert-butoxy-3-oxopropanoic acid
叔丁基丙二酸酯
丙二酸单叔丁酯
CAS Number
40052-13-9
MDL Number
MFCD00191886
Beilstein Number
1765457
PubChem SID
24865947
162041826
PubChem CID
545853

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.201925  H Acceptors
H Donor LogD (pH = 5.5) -0.44812736 
LogD (pH = 7.4) -2.1634092  Log P 0.86873645 
Molar Refractivity 37.5625 cm3 Polarizability 15.012891 Å3
Polar Surface Area 63.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
19-20 °C(lit.) expand Show data source
19-20°C expand Show data source
19-20°C expand Show data source
Boiling Point
90 °C/2 mmHg(lit.) expand Show data source
90°C/2mm expand Show data source
90°C/2mm expand Show data source
Flash Point
195.8 °F expand Show data source
91 °C expand Show data source
91°C expand Show data source
91°C(195°F) expand Show data source
Density
1.04 expand Show data source
1.04 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.426 expand Show data source
n20/D 1.426(lit.) expand Show data source
Storage Warning
Corrosive/Toxic expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
2922 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
26-34 expand Show data source
36/37/38 expand Show data source
Safety Statements
23-26-37 expand Show data source
26-27-36/37/39-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H314-H330 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P260-P280-P284-P305 + P351 + P338-P310 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 2922 8/PG 3 expand Show data source
Purity
95% expand Show data source
96% expand Show data source
98% expand Show data source
Impurities
5% methanesulfonyl chloride expand Show data source
Linear Formula
(CH3)3COCOCH2COOH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 414638 external link
Packaging
1, 10 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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