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Home> Encyclopedia >   /  Cosmetic Raw Materials  /  Organic Intermediate  /  Others  /  Catalyst and Auxiliary  /  Surfactants
3-[2-[2-[2-[2-[2-[2-[5-[1-[2-[2-[2-[2-[2-[2-[2-[2-(2-Methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;chloride structure
3-[2-[2-[2-[2-[2-[2-[5-[1-[2-[2-[2-[2-[2-[2-[2-[2-(2-Methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;chloride structure

3-[2-[2-[2-[2-[2-[2-[5-[1-[2-[2-[2-[2-[2-[2-[2-[2-(2-Methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;chloride

Iupac Name:propan-2-yl hexadecanoate
CAS No.:142-91-6
Molecular Weight:298.511
1. Names and Identifiers
1.1 Name
3-[2-[2-[2-[2-[2-[2-[5-[1-[2-[2-[2-[2-[2-[2-[2-[2-(2-Methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;chloride
1.2 CAS No.
142-91-6
1.3 CID
8907
1.4 Molecular Formula
C27H42N8O8 (isomer)
1.5 Inchi
InChI=1S/C19H38O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(20)21-18(2)3/h18H,4-17H2,1-3H3
1.6 InChkey
XUGNVMKQXJXZCD-UHFFFAOYSA-N
1.7 Canonical Smiles
CCCCCCCCCCCCCCCC(=O)OC(C)C
1.8 Isomers Smiles
CCCCCCCCCCCCCCCC(=O)OC(C)C
2. Properties
3.1 Melting point
11-13℃
3.1 Refractive index
1.438
3.1 Vapour pressure
8.44E-05mmHg at 25°C
3.1 Precise Quality
298.28700
3.1 PSA
26.30000
3.1 logP
6.41930
3. Safety and Handling
4.1 Risk Statements
R36/37/38
4.1 Safety Statements
S26;S36
4.1 RIDADR
170Kgs
4.1 WGK Germany
-
4.1 RTECS
RT4900000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:298.511g/mol
  • Molecular Formula:C27H42N8O8
  • Compound Is Canonicalized:True
  • XLogP3-AA:8.2
  • Exact Mass:298.287180451
  • Monoisotopic Mass:298.287180451
  • Complexity:224
  • Rotatable Bond Count:16
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:26.3
  • Heavy Atom Count:21
  • 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
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