Home > Compound List > Compound details
60-01-5 molecular structure
click picture or here to close

1,3-bis(butanoyloxy)propan-2-yl butanoate

ChemBase ID: 102805
Molecular Formular: C15H26O6
Molecular Mass: 302.36334
Monoisotopic Mass: 302.17293855
SMILES and InChIs

SMILES:
CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC
Canonical SMILES:
CCCC(=O)OC(COC(=O)CCC)COC(=O)CCC
InChI:
InChI=1S/C15H26O6/c1-4-7-13(16)19-10-12(21-15(18)9-6-3)11-20-14(17)8-5-2/h12H,4-11H2,1-3H3
InChIKey:
UYXTWWCETRIEDR-UHFFFAOYSA-N

Cite this record

CBID:102805 http://www.chembase.cn/molecule-102805.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-bis(butanoyloxy)propan-2-yl butanoate
IUPAC Traditional name
tributyrin
Synonyms
Glyceryl tributyrate
1,2,3-Tributyrylglycerol
Glycerol tributyrate
Tributyrin
Butyrin
Glyceryl tributyrate
Tributyrin
TRIBUTYRIN
Glycerol tributyrate
丁酸-1,2,3-三丙酯
三丁精
三丁酸甘油酯
甘油三丁酸酯
三丁酸甘油酯
甘油三丁酸酯
CAS Number
60-01-5
EC Number
200-451-5
MDL Number
MFCD00009392
Beilstein Number
1714746
Merck Index
149620
PubChem SID
162089834
24900545
24900938
24847128
PubChem CID
6050
Chemspider ID
5827
FEMA ID
2223
Unique Ingredient Identifier
S05LZ624MF
Wikipedia Title
Butyrin
Council of Europe Number
747
Flavis Number
9.211

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.9196758  LogD (pH = 7.4) 2.9196758 
Log P 2.9196758  Molar Refractivity 75.6543 cm3
Polarizability 30.727415 Å3 Polar Surface Area 78.9 Å2
Rotatable Bonds 14  Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
Insoluble in water expand Show data source
Apperance
Oily liquid with bitter taste expand Show data source
Melting Point
-75 expand Show data source
-75°C expand Show data source
-75°C expand Show data source
Boiling Point
129-131 °C/0.03 mmHg(lit.) expand Show data source
287-288 °C(lit.) expand Show data source
305 - 310°C expand Show data source
305-310°C expand Show data source
307-308°C expand Show data source
Flash Point
173.8°C expand Show data source
174 °C expand Show data source
174°C(345°F) expand Show data source
345.2 °F expand Show data source
Density
1.032 expand Show data source
1.032 g/cm3 expand Show data source
1.032 g/ml expand Show data source
1.032 g/mL at 20 °C expand Show data source
1.032 g/mL at 20 °C(lit.) expand Show data source
Refractive Index
1.4358 expand Show data source
n20/D 1.435 expand Show data source
n20/D 1.435(lit.) expand Show data source
Organoleptic
caramel; creamy; fatty expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
RTECS
ET7350000 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
TSCA Listed
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Regulation Compliance
EU Regulation 1334/2008 & 178/2002 expand Show data source
FDA 21 CFR (184.1903) expand Show data source
Allergens
no known allergens expand Show data source
Purity
≥94.0% (GC) expand Show data source
≥98.5% (GC) expand Show data source
≥99% expand Show data source
96-98% expand Show data source
97% expand Show data source
98% expand Show data source
Grade
FG expand Show data source
Halal expand Show data source
puriss. expand Show data source
technical expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
(CH3CH2CH2COOCH2)2CHOCOCH2CH2CH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich Wikipedia Wikipedia MP Biomedicals MP Biomedicals
Sigma Aldrich - 113026 external link
Packaging
50, 250 g in glass bottle
Sigma Aldrich - W222305 external link
Biochem/physiol Actions
Taste at 30 ppm
Packaging
1 kg in poly bottle
1 sample in glass bottle
5, 10 kg in poly drum
MP Biomedicals - 02103111 external link
Purity: 96-98%
1 ml = approx. 1.04 g

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