Basic information
- CAS
26999-06-4- Standard SMILES
CCCC(=O)OCC(O)CO- InChIKey
RIEABXYBQSLTFR-UHFFFAOYSA-N- Molecular formula
- C7H14O4
- Average molar mass
- 162.18 g/mol
- Monoisotopic mass
- 162.08920893
Overview
Monobutyrin is a 1-monoglyceride resulting from the formal esterification of butyric acid with one of the primary hydroxy groups of glycerol. The R enantiomer is bioactive. It is a diol, a fatty acid ester, a 1-monoglyceride and a butyrate ester. It is functionally related to a butyric acid.
Names & identifiers
- Preferred name
- 2,3-Dihydroxypropyl butanoate
- IUPAC
- 2,3-dihydroxypropyl butanoate
- English name
- 1-MONOBUTYRIN
- Molecular formula
- C7H14O4
- Molecular weight
- 162.18
Names & synonyms
557-25-5MonobutyrinButanoic acid, 2,3-dihydroxypropyl ester2,3-dihydroxypropyl butanoateGlycerol-alpha-mono-n-butyrate0YT8423E8UNSC-8451CHEBI:76503DTXSID70871764DTXSID001054147RefChem:819273DTXCID40819390
Show more names
1-ButyrinBUTYRIN, MONO1-Monotetranoin1-BUTYROYLGLYCEROLGlycerin α-butyrate
209-165-51-MONOBUTYRIN2,3-Dihydroxypropyl butyratealpha-Monobutyrin1-Butyrylglycerol.alpha.-MonobutyrinButyrin, 1-mono-Mono-n-butyrin
Database identifiers
- CAS
26999-06-4、557-25-5- PubChem CID
- 11188
- DTXSID
DTXSID70871764- ChEMBL
CHEMBL1987276- ChEBI
CHEBI:76503- UNII
- 0YT8423E8U
- EC Number
- 209-165-5、248-160-2
- Nikkaji
- J25.094E
Properties
Computed structural properties
- XLogP
- -0.2
- Topological polar surface area
- 66.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 113
Experimental & physicochemical properties
LogP-0.17
Physicochemical properties
- Boiling point
- 153 °C · 153 °C (7 mmHg)
- Density
- 1.09 · 1.09
- refractive index
- 1.445 · 1.445-1.453
- storage temp.
- Hygroscopic, Refrigerator, under inert atmosphere
- solubility
- Chloroform (Slightly), Methanol (Sparingly)
- form
- Oil
- pka
- 13.16 · 13.16±0.20(Predicted)
- color
- Colourless to Grey
- InChI
- 1S/C7H14O4/c1-2-3-7(10)11-5-6(9)4-8/h6,8-9H,2-5H2,1H3
- InChIKey
- RIEABXYBQSLTFR-UHFFFAOYSA-N
- SMILES
- CCCC(=O)OCC(O)CO
- FDA UNII
- 0 YT8423E8U · 0YT8423E8U
- EPA Substance Registry System
- 2 · Butanoic acid, 2,3-dihydroxypropyl ester (557-25-5)
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- wgk
- WGK 3
- tsca
- TSCA listed
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 24/25
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationButanoic acid, 2,3-dihydroxypropyl ester: INACTIVE
Applications
UsesGlycerol 1-Monobutyrate functions as a key regulatory molecule in angiogenic process.
Suppliers83 total
湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
湖北万得化工有限公司15377098680 15377098680 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
Hebei Zhuanglai Chemical Trading Co Ltd+86-16264648883 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
广州佳途科技股份有限公司81960175 18933936954 · [email protected]
杭州品高化工有限公司0571-87658025 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
苏州市森菲达化工有限公司18796480002 18796480002 · [email protected]
河北创海生物科技有限公司+86-86-13131129325 · [email protected]
Related reactions
4 records
Compound notes
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