Home > Compound List > Compound details
83-13-6 molecular structure
click picture or here to close

1,3-diethyl 2-phenylpropanedioate

ChemBase ID: 110434
Molecular Formular: C13H16O4
Molecular Mass: 236.26374
Monoisotopic Mass: 236.10485899
SMILES and InChIs

SMILES:
CCOC(=O)C(C(=O)OCC)c1ccccc1
Canonical SMILES:
CCOC(=O)C(c1ccccc1)C(=O)OCC
InChI:
InChI=1S/C13H16O4/c1-3-16-12(14)11(13(15)17-4-2)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3
InChIKey:
FGYDHYCFHBSNPE-UHFFFAOYSA-N

Cite this record

CBID:110434 http://www.chembase.cn/molecule-110434.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-diethyl 2-phenylpropanedioate
IUPAC Traditional name
1,3-diethyl 2-phenylpropanedioate
Synonyms
Phenylmalonic acid diethyl ester
Phenylpropanedioic acid diethyl ester
1,3-diethyl 2-phenylpropanedioate
Diethyl phenylmalonate
Diethyl 2-phenylmalonate
DIETHYL PHENYLMALONATE
苯基丙二酸二乙酯
CAS Number
83-13-6
EC Number
201-456-5
MDL Number
MFCD00009144
Beilstein Number
614465
PubChem SID
162089331
24847056
PubChem CID
66514

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.37296  H Acceptors
H Donor LogD (pH = 5.5) 2.351077 
LogD (pH = 7.4) 2.3510766  Log P 2.351077 
Molar Refractivity 62.6927 cm3 Polarizability 24.758661 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)
Melting Point
15-16°C expand Show data source
16 °C(lit.) expand Show data source
Boiling Point
170-172 °C/14 mmHg(lit.) expand Show data source
170-172°C/14mm expand Show data source
Flash Point
113 °C expand Show data source
120°C(248°F) expand Show data source
235.4 °F expand Show data source
Density
1.095 g/mL at 25 °C(lit.) expand Show data source
1.096 expand Show data source
Refractive Index
1.4910 expand Show data source
n20/D 1.491(lit.) expand Show data source
Hydrophobicity(logP)
2.57 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US) expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
C6H5CH(COOC2H5)2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05215004 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 111996 external link
Packaging
5, 100 g 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