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2049-80-1 molecular structure
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1,3-diethyl 2-(prop-2-en-1-yl)propanedioate

ChemBase ID: 112628
Molecular Formular: C10H16O4
Molecular Mass: 200.23164
Monoisotopic Mass: 200.10485899
SMILES and InChIs

SMILES:
CCOC(=O)C(CC=C)C(=O)OCC
Canonical SMILES:
CCOC(=O)C(C(=O)OCC)CC=C
InChI:
InChI=1S/C10H16O4/c1-4-7-8(9(11)13-5-2)10(12)14-6-3/h4,8H,1,5-7H2,2-3H3
InChIKey:
GDWAYKGILJJNBB-UHFFFAOYSA-N

Cite this record

CBID:112628 http://www.chembase.cn/molecule-112628.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-diethyl 2-(prop-2-en-1-yl)propanedioate
IUPAC Traditional name
1,3-diethyl 2-(prop-2-en-1-yl)propanedioate
Synonyms
Allylmalonic acid diethyl ester
Diethyl allylmalonate
ALLYL MALONIC ACID
1,3-diethyl 2-(prop-2-en-1-yl)propanedioate
烯丙基丙二酸二乙酯
二乙基烯丙基丙二酸酯
烯丙基丙二酸二乙酯
CAS Number
2049-80-1
EC Number
218-072-9
MDL Number
MFCD00009155
Beilstein Number
1709466
PubChem SID
162098261
24868223
PubChem CID
74900

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.679737  H Acceptors
H Donor LogD (pH = 5.5) 1.8024224 
LogD (pH = 7.4) 1.8024224  Log P 1.8024224 
Molar Refractivity 51.8438 cm3 Polarizability 20.474598 Å3
Polar Surface Area 52.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
222-223 °C expand Show data source
222-223 °C(lit.) expand Show data source
222-223°C expand Show data source
Flash Point
159.8 °F expand Show data source
71 °C expand Show data source
92°(197°F) expand Show data source
92°C(197°F) expand Show data source
Density
1.015 g/mL at 25 °C expand Show data source
1.015 g/mL at 25 °C(lit.) expand Show data source
1.016 expand Show data source
Refractive Index
1.4310 expand Show data source
n20/D 1.431 expand Show data source
n20/D 1.431(lit.) expand Show data source
Hydrophobicity(logP)
2.23 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) 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
Risk Statements
36/37/38 expand Show data source
R: 36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37-60 expand Show data source
S: 26-36 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
H227 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P210-P280-P370+P378A-P403+P235-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
≥95.0% (GC) expand Show data source
95% expand Show data source
97% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
CH2=CHCH2CH(COOC2H5)2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05225044 external link
Alkylation at the one available acidic hydrogen, followed by removal of the allyl group with the reagent (2-propene)Ti(O-i-Pr)2, readily prepared from Ti(O-i-Pr)4 and i-PrMgCl, gives the mono-alkyl malonate. Diethyl allylmalonate can thus be regarded as a mono-protected form of diethyl malonate: J. Org. Chem., 61, 2266 (1996):
Sigma Aldrich - 446114 external link
Packaging
25 mL in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Alkylation at the one available acidic hydrogen, followed by removal of the allyl group with the reagent (2-propene)Ti(O-i-Pr)2, readily prepared from Ti(O-i-Pr)4 and i-PrMgCl, gives the mono-alkyl malonate. Diethyl allylmalonate can thus be regarded as a mono-protected form of diethyl malonate: J. Org. Chem., 61, 2266 (1996):
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PATENTS

PATENTS

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INTERNET

INTERNET

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