Home > Compound List > Compound details
105025-97-6 molecular structure
click picture or here to close

butyl triacontanoate

ChemBase ID: 163502
Molecular Formular: C34H68O2
Molecular Mass: 508.90252
Monoisotopic Mass: 508.52193142
SMILES and InChIs

SMILES:
C(=O)(OCCCC)CCCCCCCCCCCCCCCCCCCCCCCCCCCCC
Canonical SMILES:
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCC
InChI:
InChI=1S/C34H68O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-34(35)36-33-6-4-2/h3-33H2,1-2H3
InChIKey:
DPTBQKLEKOOBTL-UHFFFAOYSA-N

Cite this record

CBID:163502 http://www.chembase.cn/molecule-163502.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
butyl triacontanoate
IUPAC Traditional name
butyl triacontanoate
Synonyms
Triacontanoic Acid Butyl Ester
Butyl Triacontanoate
CAS Number
105025-97-6
PubChem SID
162257637
PubChem CID
5043440

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B750100 external link Add to cart
PubChem 5043440 external link
Data Source Data ID Price
TRC
B750100 external link Add to cart Please log in.
Data Source Data ID
PubChem 5043440 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 13.950337  LogD (pH = 7.4) 13.950337 
Log P 13.950337  Molar Refractivity 160.1403 cm3
Polarizability 64.199554 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds 32  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Actone expand Show data source
Chloroform expand Show data source
Ether expand Show data source
Hexane expand Show data source
Apperance
Crystalline Solid expand Show data source
Melting Point
65-66°C expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B750100 external link
An internal standard for th GC determination of solanesol in tobacco by capillary gas chromatography.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Chambrlain, W.J., et al.: Journal of Chromatography, 513, 55-60 (1990)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle