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Cholest-5-en-3-ol (3b)-, 9-tetradecenoate (9CI) structure
Cholest-5-en-3-ol (3b)-, 9-tetradecenoate (9CI) structure

Cholest-5-en-3-ol (3b)-, 9-tetradecenoate (9CI)

Iupac Name:[(2S,3R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] acetate
CAS No.:76855-69-1
Molecular Weight:287.431
1. Names and Identifiers
1.1 Name
Cholest-5-en-3-ol (3b)-, 9-tetradecenoate (9CI)
1.2 Synonyms

(3beta)-cholest-5-en-3-yl (9E)-tetradec-9-enoate [(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] (E)-tetradec-9-enoate 29193-93-9 9-Tetradecenoic acid 3beta-cholesteryl ester 9-Tetradecenoic acid, cholesteryl ester AC1O50WT Cholest-5-en-3-ol (3beta)-, 9-tetradecenoate Cholesterol,9-tetradecenoate (8CI) Cholesteryl myristoleate Cholesteryl9-tetradecenoate

1.3 CAS No.
76855-69-1
1.4 CID
13073897
1.5 Molecular Formula
C10H17N3O2 (isomer)
1.6 Inchi
InChI=1S/C13H25NO4Si/c1-8(18-19(6,7)13(3,4)5)10-11(16)14-12(10)17-9(2)15/h8,10,12H,1-7H3,(H,14,16)/t8-,10-,12-/m0/s1
1.7 InChkey
GWHDKFODLYVMQG-PEXQALLHSA-N
1.8 Canonical Smiles
CC(C1C(NC1=O)OC(=O)C)O[Si](C)(C)C(C)(C)C
1.9 Isomers Smiles
C[C@@H]([C@@H]1[C@@H](NC1=O)OC(=O)C)O[Si](C)(C)C(C)(C)C
2. 3D Conformer
3. Properties
3.1 Melting Point
107-109℃
3.2 Boiling Point
63.7-64.0 °C(Press: 5.1 Torr)
3.3 Refractive Index
1.464
3.4 Alpha
51 o (C=1, CHLOROFORM)
4. Safety and Handling
4.1 Risk Statements
R36;R43;R51/53
4.2 Safety Statements
S24;S26;S37;S61
4.3 HazardClass
9
4.3 PackingGroup
III
4.4 Transport
UN 3077
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin sensitization, Category 1

Eye irritation, Category 2

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H317 May cause an allergic skin reaction

H319 Causes serious eye irritation

H411 Toxic to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P272 Contaminated work clothing should not be allowed out of the workplace.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P264 Wash ... thoroughly after handling.

P273 Avoid release to the environment.

Response

P302+P352 IF ON SKIN: Wash with plenty of water/...

P333+P313 If skin irritation or rash occurs: Get medical advice/attention.

P321 Specific treatment (see ... on this label).

P362+P364 Take off contaminated clothing and wash it before reuse.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

P391 Collect spillage.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:287.431g/mol
  • Molecular Formula:C10H17N3O2
  • Compound Is Canonicalized:True
  • Exact Mass:287.155
  • Monoisotopic Mass:287.155
  • Complexity:375
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:64.6A^2
  • Heavy Atom Count:19
  • Defined Atom Stereocenter Count:3
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceByOAgAAAAAAAAAAAAAAABYAAAAAAAAAAAAAAAAAAAAAAAAHhAQAEAADRThoAZCCALABAEI AAGQGAAAAAAAAAAAAIEIAAEAABwAgAAOAAAHNgAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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