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6628-68-8 molecular structure
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1,3-diethyl 2-(2-phenylethyl)propanedioate

ChemBase ID: 91086
Molecular Formular: C15H20O4
Molecular Mass: 264.3169
Monoisotopic Mass: 264.13615912
SMILES and InChIs

SMILES:
O(CC)C(=O)C(CCc1ccccc1)C(=O)OCC
Canonical SMILES:
CCOC(=O)C(C(=O)OCC)CCc1ccccc1
InChI:
InChI=1S/C15H20O4/c1-3-18-14(16)13(15(17)19-4-2)11-10-12-8-6-5-7-9-12/h5-9,13H,3-4,10-11H2,1-2H3
InChIKey:
LMFLGETWXFOVMQ-UHFFFAOYSA-N

Cite this record

CBID:91086 http://www.chembase.cn/molecule-91086.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-diethyl 2-(2-phenylethyl)propanedioate
IUPAC Traditional name
1,3-diethyl 2-(2-phenylethyl)propanedioate
Synonyms
Diethyl (2-phenylethyl)propane-1,3-dioate
Diethyl 2-(2-phenylethyl)malonate 98%
CAS Number
6628-68-8
MDL Number
MFCD00026887
PubChem SID
162077790
PubChem CID
81119

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR6546 external link Add to cart Please log in.
Data Source Data ID
PubChem 81119 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.122715  H Acceptors
H Donor LogD (pH = 5.5) 3.2391884 
LogD (pH = 7.4) 3.1655555  Log P 3.2402143 
Molar Refractivity 71.8947 cm3 Polarizability 28.436357 Å3
Polar Surface Area 52.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Boiling Point
112-114°C expand Show data source
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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