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52267-39-7 molecular structure
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1-benzyl 3-methyl propanedioate

ChemBase ID: 145022
Molecular Formular: C11H12O4
Molecular Mass: 208.21058
Monoisotopic Mass: 208.07355886
SMILES and InChIs

SMILES:
COC(=O)CC(=O)OCc1ccccc1
Canonical SMILES:
COC(=O)CC(=O)OCc1ccccc1
InChI:
InChI=1S/C11H12O4/c1-14-10(12)7-11(13)15-8-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
InChIKey:
IAUZDBFOEWAQFE-UHFFFAOYSA-N

Cite this record

CBID:145022 http://www.chembase.cn/molecule-145022.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-benzyl 3-methyl propanedioate
IUPAC Traditional name
1-benzyl 3-methyl propanedioate
Synonyms
Methyl benzyl malonate
Benzyl methyl malonate
Benzyl methyl malonate
甲基苄基丙二酸
苄基丙二酸二甲酯
CAS Number
52267-39-7
MDL Number
MFCD00008461
Beilstein Number
2529986
PubChem SID
162239232
24858439
PubChem CID
572135

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 572135 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.998913  H Acceptors
H Donor LogD (pH = 5.5) 1.685144 
LogD (pH = 7.4) 1.6851429  Log P 1.685144 
Molar Refractivity 53.1386 cm3 Polarizability 21.089293 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
125 °C/0.5 mmHg(lit.) expand Show data source
Flash Point
>113 °C expand Show data source
>235.4 °F expand Show data source
Density
1.15 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.502(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Purity
90% expand Show data source
95+% expand Show data source
Impurities
<10% dimethyl malonate expand Show data source
Linear Formula
C6H5CH2OCOCH2COOCH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 305537 external link
Packaging
25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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