Home > Compound List > Compound details
6065-59-4 molecular structure
click picture or here to close

1,3-diethyl 2-pentylpropanedioate

ChemBase ID: 108869
Molecular Formular: C12H22O4
Molecular Mass: 230.30068
Monoisotopic Mass: 230.15180918
SMILES and InChIs

SMILES:
CCCCCC(C(=O)OCC)C(=O)OCC
Canonical SMILES:
CCCCCC(C(=O)OCC)C(=O)OCC
InChI:
InChI=1S/C12H22O4/c1-4-7-8-9-10(11(13)15-5-2)12(14)16-6-3/h10H,4-9H2,1-3H3
InChIKey:
OQFYXOBMUBGANU-UHFFFAOYSA-N

Cite this record

CBID:108869 http://www.chembase.cn/molecule-108869.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-diethyl 2-pentylpropanedioate
IUPAC Traditional name
1,3-diethyl 2-pentylpropanedioate
Synonyms
n-AMYLMALONIC ACID, DIETHYL ESTER
CAS Number
6065-59-4
PubChem SID
162094613
PubChem CID
80167

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05209043 external link Add to cart Please log in.
Data Source Data ID
PubChem 80167 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.9948535  LogD (pH = 7.4) 2.94365 
Log P 2.9955478  Molar Refractivity 61.0017 cm3
Polarizability 24.38656 Å3 Polar Surface Area 52.6 Å2
Rotatable Bonds 10  Lipinski's Rule of Five true 
Acid pKa 14.231539 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05209043 external link
MP Biomedicals Rare Chemical collection

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