Home > Compound List > Compound details
10595-72-9 molecular structure
click picture or here to close

tridecyl 3-{[3-oxo-3-(tridecyloxy)propyl]sulfanyl}propanoate

ChemBase ID: 137801
Molecular Formular: C32H62O4S
Molecular Mass: 542.89728
Monoisotopic Mass: 542.43688146
SMILES and InChIs

SMILES:
CCCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCCC
Canonical SMILES:
CCCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCCC
InChI:
InChI=1S/C32H62O4S/c1-3-5-7-9-11-13-15-17-19-21-23-27-35-31(33)25-29-37-30-26-32(34)36-28-24-22-20-18-16-14-12-10-8-6-4-2/h3-30H2,1-2H3
InChIKey:
MZHULIWXRDLGRR-UHFFFAOYSA-N

Cite this record

CBID:137801 http://www.chembase.cn/molecule-137801.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tridecyl 3-{[3-oxo-3-(tridecyloxy)propyl]sulfanyl}propanoate
IUPAC Traditional name
tridecyl 3-{[3-oxo-3-(tridecyloxy)propyl]sulfanyl}propanoate
Synonyms
Ditridecyl 3,3′-thiodipropionate
3,3′-硫代双丙酸双十三烷基酯
CAS Number
10595-72-9
EC Number
234-206-9
MDL Number
MFCD00048453
PubChem SID
162232062
24865550
PubChem CID
82751

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
413119 external link Add to cart Please log in.
Data Source Data ID
PubChem 82751 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 11.387837  LogD (pH = 7.4) 11.387837 
Log P 11.387837  Molar Refractivity 160.6615 cm3
Polarizability 64.268585 Å3 Polar Surface Area 52.6 Å2
Rotatable Bonds 32  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
>113 °C expand Show data source
>235.4 °F expand Show data source
Density
0.936 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.47(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
1 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Linear Formula
S(CH2CH2CO2C13H27)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 413119 external link
Packaging
500 mL 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