Basic information
- CAS
1182-42-9- Standard SMILES
CCCCCCCC(=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
SKLBBRQPVZDTNM-SJTWHRLHSA-N- Molecular formula
- C35H60O2
- Average molar mass
- 512.8 g/mol
- Monoisotopic mass
- 512.45933115
Overview
used for breath tests for detection of pancreatic insufficiency in rats
Names & identifiers
- Preferred name
- Cholesteryl caprylate
- 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] octanoate
- English name
- Cholesteryl caprylate
- Molecular formula
- C35H60O2
- Molecular weight
- 512.85
Names & synonyms
Cholesteryl caprylate1182-42-9Cholesteryl octanoateX9U26HA4Z2DTXSID00152038cholesterol octanoateRefChem:125720DTXCID3074529214-656-2Cholesterol n-Octanoatecholesterol caprylateCholesterol n-Caprylate
Show more names
Cholesterol=octanoateCHOLESTEROL-3-OCTANOATECholesteryl caprylate,97%Cholesterol Caprylate (C8)
MFCD00003642Cholesteryl Octanoate (Caprylate)[(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] octanoateSCHEMBL161053Cholest-5-en-3-ol (3.beta.)-, octanoate5-Cholesten-3.beta.-ol caprylateCholesteryl n-octanoate3.BETA.-(OCTANOYLOXY)CHOLEST-5-ENE
Database identifiers
- CAS
1182-42-9- PubChem CID
- 102015
- DTXSID
DTXSID00152038- UNII
- X9U26HA4Z2
- EC Number
- 214-656-2
Properties
Computed structural properties
- XLogP
- 12.1
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 13
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 782
Experimental & physicochemical properties
Chemical ClassesOther Uses -> Biochemical Research
Endocrine DisruptorsPotential endocrine disrupting compound
Physical DescriptionSolid; [Sigma-Aldrich MSDS]
Physicochemical properties
- Melting point
- 110 °C · 110 °C(lit.)
- alpha
- -30 · -30 º (c=2, CHCl3 24 ºC)
- Boiling point
- 539.1 °C · 539.1°C (rough estimate)
- Density
- 0.9633 · 0.9633 (rough estimate)
- refractive index
- 1.525 · 1.5250 (estimate)
- storage temp.
- Refrigerator
- solubility
- Chloroform (Slightly), Ethyl Acetate (Slightly)
- form
- Solid
- color
- White
- Major Application
- pharmaceutical (small molecule)
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
Hazards SummaryMay cause irritation; [Sigma-Aldrich MSDS]
Safety data
- wgk
- 3
- hs_code
- 2915900000
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 24/25
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P280-P301+P312-P302+P352-P305+P351+P338
Chemistry & industry
Uses & manufacturing
UsesUsed for breath tests for detection of pancreatic insufficiency in rats. [ChemIDplus]
Applications
UsesCholesterol Caprylate is a Cholesterol (C432501) derivative. Cholesterol (C432501) is a major component of all biological membranes; ~25% of total brain lipid is Cholesterol. Cholesterol is the principal sterol of the higher animals. Cholesterol was found in all body tissues, especial in the brain, spinal cord, and in animal fats or oils. Cholesterol is the main constituent of gallstones.
Suppliers54 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
上海腾准生物科技有限公司19821570922 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
上海仲因实业有限公司2537653158 16621191650 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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