Cholesteryl butyrate
Basic information
- CAS
521-13-1- Standard SMILES
CCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1- InChIKey
CKDZWMVGDHGMFR-GTPODGLVSA-N- Molecular formula
- C31H52O2
- Average molar mass
- 456.7 g/mol
- Monoisotopic mass
- 456.3967309
Overview
RN given for (3beta)-isomer; structure in first source
Names & identifiers
- Preferred name
- Cholesteryl butyrate
- IUPAC
- [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanoate
- English name
- 3beta-Hydroxy-5-cholestene 3-butyrate
- Molecular formula
- C31H52O2
- Molecular weight
- 456.74
Names & synonyms
Cholesteryl butyrate521-13-1Cholesteryl butanoate50QA4YCP7FDTXSID101341216Cholest-5-en-3-ol (3beta)-, butanoatecholesterylbutyratecholesterylbutanoateRefChem:918537DTXCID001474440208-304-7cholesteryl n-butyrate
Show more names
butanoateChol-butyrateEinecs 208-304-7Cholesterol butanoateCHOLESTERYL BUTYRATE 98%
Cholesterol ButyrateMFCD00021144Cholesterol n-butyrateCholest-5-en-3-ol (3.beta.)-, butanoate[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanoateButyric Acid Cholesterol EsterUNII-50QA4YCP7FCholest-5-en-3beta-ol butyrate
Database identifiers
- CAS
521-13-1- PubChem CID
- 101741
- DTXSID
DTXSID101341216
Properties
Computed structural properties
- XLogP
- 9.9
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 9
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 722
Experimental & physicochemical properties
CosmeticsSkin conditioning
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Melting point
- 98 · 98-100 °C
- Boiling point
- 518 · 518.0±29.0 °C(Predicted)
- Density
- 0.98 · 0.98±0.1 g/cm3(Predicted)
- refractive index
- -30 ° · -30 ° (C=2, THF)
- storage temp.
- Refrigerator, under inert atmosphere
- solubility
- Chloroform (Slightly), Ethyl Acetate (Slightly)
- form
- Solid
- color
- White to Off-White
- Cosmetics Ingredients Functions
- SKIN CONDITIONING - EMOLLIENTSKIN CONDITIONINGSKIN CONDITIONING - HUMECTANTSKIN CONDITIONING - OCCLUSIVEHUMECTANT
- LogP
- 11.77 · 11.770 (est)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory InformationCholest-5-en-3-ol (3.beta.)-, butanoate: Does not have an individual approval but may be used under an appropriate group standard
Safety data
- wgk
- 3
- tsca
- TSCA listed
- safety_code
- 22-24/25
Chemistry & industry
Uses & manufacturing
Use ClassificationCosmetics -> Skin conditioning
General Manufacturing InformationCholest-5-en-3-ol (3.beta.)-, 3-butanoate: INACTIVE
Applications
UsesCholesteryl n-butyrate is a cholesterol ester composed of cholesterol and butyrate, two naturally occurring substances. Cholesteryl n-butyrate can be used to synthesize solid lipid nanoparticles (SLNs) with inhibitory activity on the adhesion and migration of colon cancer cells, providing a delivery system for the anticancer drug butyrate[1].
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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