Home > Compound List > Compound details
621-70-5 molecular structure
click picture or here to close

1,3-bis(hexanoyloxy)propan-2-yl hexanoate

ChemBase ID: 130999
Molecular Formular: C21H38O6
Molecular Mass: 386.52282
Monoisotopic Mass: 386.26683894
SMILES and InChIs

SMILES:
CCCCCC(=O)OCC(COC(=O)CCCCC)OC(=O)CCCCC
Canonical SMILES:
CCCCCC(=O)OC(COC(=O)CCCCC)COC(=O)CCCCC
InChI:
InChI=1S/C21H38O6/c1-4-7-10-13-19(22)25-16-18(27-21(24)15-12-9-6-3)17-26-20(23)14-11-8-5-2/h18H,4-17H2,1-3H3
InChIKey:
MAYCICSNZYXLHB-UHFFFAOYSA-N

Cite this record

CBID:130999 http://www.chembase.cn/molecule-130999.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-bis(hexanoyloxy)propan-2-yl hexanoate
IUPAC Traditional name
tricaproin
Synonyms
1,2,3-Tricaproylglycerol
Glycerol tricapronate
Tricaproin
Trihexanoin
Glycerol trihexanoate
CAS Number
621-70-5
EC Number
210-701-5
MDL Number
MFCD00042905
Beilstein Number
1806732
PubChem SID
24899918
162225277
PubChem CID
12131

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12131 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.5870876  LogD (pH = 7.4) 5.5870876 
Log P 5.5870876  Molar Refractivity 103.2603 cm3
Polarizability 41.725372 Å3 Polar Surface Area 78.9 Å2
Rotatable Bonds 20  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Density
0.98 g/mL(lit.) expand Show data source
Refractive Index
n20/D 1.442 expand Show data source
RTECS
MB2700000 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
Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US) expand Show data source
Storage Temperature
-20°C expand Show data source
room temp expand Show data source
Purity
~99% expand Show data source
≥90% expand Show data source
≥99.0% (GC) expand Show data source
Grade
puriss. expand Show data source
Linear Formula
[CH3(CH2)4COOCH2]2CHOCO(CH2)4CH3 expand Show data source

DETAILS

DETAILS

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