Basic information
- CAS
35602-69-8- Standard SMILES
CCCCCCCCCCCCCCCCCC(=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
XHRPOTDGOASDJS-XNTGVSEISA-N- Molecular formula
- C45H80O2
- Average molar mass
- 653.1 g/mol
- Monoisotopic mass
- 652.6158318
Overview
Cholesteryl stearate is a cholesterol ester obtained by the formal condensation of the hydroxy group in cholesterol with the carboxy group of stearic acid. It has a role as a mouse metabolite. It is functionally related to an octadecanoic acid.
Names & identifiers
- Preferred name
- Cholesteryl stearate
- 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] octadecanoate
- English name
- Cholesteryl stearate
- Molecular formula
- C45H80O2
- Molecular weight
- 653.12
Names & synonyms
Cholesteryl stearateCholesterol stearate35602-69-8Cholesteryl octadecanoateCholestryl stearate18:0 Cholesteryl esterCE(18:0)cholest-5-en-3beta-yl octadecanoateCholest-5-en-3-ol-, octadecanoateI1Q82N9DYQNIKKOL CSDTXSID101018693
Show more names
C18:0 CECholesteryl stearic acidStearic acid cholesterylCholesteryl stearate,98%Cholesterol Stearate >CHOLESTERYL OCTADECANOATECHOLESTERYL STEARATE 96%
NSC-59693[(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] octadecanoateCHEBI:82750((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) octadecanoateRefChem:125727DTXCID601476737252-637-0Cholesterol, stearate
Database identifiers
- CAS
35602-69-8
Properties
Computed structural properties
- XLogP
- 17.5
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 23
- Heavy atoms
- 47
- Formal charge
- 0
- Complexity
- 934
Experimental & physicochemical properties
LipidsLipids -> Sterol Lipids [ST] -> Sterols [ST01] -> Steryl esters [ST0102]
CosmeticsEmulsifying; Emollient
Endocrine DisruptorsPotential endocrine disrupting compound
Collision Cross Section
291.9 Ų [M+NH4]+ [CCS Type: TIMS; Method: calibrated with 4 ions from ESI LC/MS tuning mix (Agilent)]
283.13 Ų [M+NH4]+ [CCS Type: TIMS; Method: single field calibrated]
Physicochemical properties
- Melting point
- 79 · 79-83 °C (lit.)
- alpha
- -21 · -21 º (c=2, CHCl3 25 ºC)
- Boiling point
- 619.01 °C · 619.01°C (rough estimate)
- Density
- 0.9226 · 0.9226 (rough estimate)
- refractive index
- -23 ° · -23 ° (C=2, CHCl3)
- storage temp.
- 20 °C · −20°C
- solubility
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 100% (2 of 2) of all reports.
Not Classified
Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Cholest-5-en-3-ol, octadecanoate, (3.beta.)-
Cholest-5-en-3-ol (3.beta.)-, octadecanoate: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesNot Classified
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- hs_code
- 29157090
- safety_code
- 24/25
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Uses & manufacturing
Use ClassificationCosmetics -> Emulsifying; Emollient
Applications
UsesCholesteryl stearate, is used as an emollient, emulsion stabilizer. It is also used as a chemical widely in lipid research.
General DescriptionCholesteryl stearate is a stearic acid ester of cholesterol. In solid-state, its autoxidation is higher than its free form.
Suppliers100 total
北京华美互利生物化工010-56205725 · [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]
阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Hangzhou Collab Medicine Co.,Ltd.+86-15936229464 · [email protected]
盐城通铭生物科技有限公司15195160625 · [email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]
山东隆汇化工有限公司531-88613858 15562516958 · [email protected]
Related reactions
1 records
Compound notes
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