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52829-07-9 structure

9-Octadecenoic acid(9Z)-, (9Z)-9-octadecen-1-yl ester

Iupac Name:bis(2,2,6,6-tetramethylpiperidin-4-yl) decanedioate
CAS No.:52829-07-9
EINECS(EC#): 261-570-6
Molecular Weight:480.734
Molecular Formula:C14H13NO (isomer)
1. Names and Identifiers
1.1 Synonyms

(9z)-9-octadecenyl (9z)-9-octadecenoate 2786-EP2308857A1 3X3L452Y85 9-Octadecen-1-ol, oleate, (Z)- (8CI) 9-octadecenoic acid (z)-, 9-octadecenyl ester, (z)- 9-Octadecenoic acid (Z)-,9-octadecenyl ester, (Z)- 9-Octadecenoicacid (9Z)-, (9Z)-9-octadecenyl ester (9CI) A38B6197-BFDC-456E-9034-95819F5FDA09 BARWIPMJPCRCTP-CLFAGFIQSA-N cc-33317 cetiol cis 9,10 octadecenyl cis 9,10 octadecanoate Cosmol liquid Crodamol OO-V D09361 Exceparl OL-OL JSP006556 mfcd00072252 Oleic acid oleyl ester oleic acid, (z)-9-octadecenyl ester Oleic acid, (Z)-9-octadecenyl ester (8CI) Oleic acid, cis-9-octadecenyl ester (7CI) Oleicacid, 9-octadecenyl ester (6CI) oleyl oleate oleyl oleate (nf) oleyl oleate, >=99% SC-69788 SCHEMBL43555 schercemol olo ester W-106583 wickenol 143 ZINC56898850

1.2 Inchi
InChI=1S/C28H52N2O4/c1-25(2)17-21(18-26(3,4)29-25)33-23(31)15-13-11-9-10-12-14-16-24(32)34-22-19-27(5,6)30-28(7,8)20-22/h21-22,29-30H,9-20H2,1-8H3
1.3 InChkey
XITRBUPOXXBIJN-UHFFFAOYSA-N
1.4 Canonical Smiles
CC1(CC(CC(N1)(C)C)OC(=O)CCCCCCCCC(=O)OC2CC(NC(C2)(C)C)(C)C)C
2. 3D Conformer
3. Properties
3.1 Density
1.5
3.2 Melting Point
82-85℃
3.3 Boiling Point
661.8 °C at 760 mmHg
3.4 Flash Point
287.8°C
3.5 Other physical and chemical properties
Liquid
3.6 HS Code
29333990
4. Safety and Handling
4.1 Risk Statements
R23;R37/38;R41
4.2 Safety Statements
S26;S39;S45
4.3 HazardClass
6.1
4.4 PackingGroup
II
4.5 Transport
UN 2811
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Serious eye damage, Category 1

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

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

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H318 Causes serious eye damage

H410 Very toxic to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

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

P273 Avoid release to the environment.

Response

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

P310 Immediately call a POISON CENTER/doctor/\u2026

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:480.734g/mol
  • Molecular Formula:C14H13NO
  • Compound Is Canonicalized:True
  • Exact Mass:480.393
  • Monoisotopic Mass:480.393
  • Complexity:594
  • Rotatable Bond Count:13
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:76.7A^2
  • Heavy Atom Count:34
  • Defined Atom Stereocenter Count:0
  • 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: AAADcfB7OAAAAAAAAAAAAAAAAAAAAAAAAAAsWAAAAAAAAAAAAAAAHgAQAAAADJyhgAICCALABAAI AACQCAAAAAAAAAAAAAEAAAAAABIAgAAGAAAGEACAAAGYyOCMAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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