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Benzoic acid, 2-hydroxy-, 2-butyloctyl ester structure

Benzoic acid, 2-hydroxy-, 2-butyloctyl ester

 
1. Names and Identifiers
1.1 Name
Benzoic acid, 2-hydroxy-, 2-butyloctyl ester
1.2 Synonyms
(2R)-2-Butyloctyl salicylate; 2-Butyloctyl o-hydroxybenzoate; Benzoic acid, 2-hydroxy-, (2R)-2-butyloctyl ester; Benzoic acid, 2-hydroxy-, 2-butyloctyl ester; Butyloctyl salicylate; HallBrite BHB; UNII-2EH13UN8D3;
1.3 CAS No.
190085-41-7
1.4 CID
18319150
1.5 EINECS
431-090-3
1.6 Molecular Formula
C19H30O3
1.7 Inchi
InChI=1S/C19H30O3/c1-3-5-7-8-12-16(11-6-4-2)15-22-19(21)17-13-9-10-14-18(17)20/h9-10,13-14,16,20H,3-8,11-12,15H2,1-2H3
1.8 InChkey
CZVOIAOPRGNENY-UHFFFAOYSA-N
1.9 Canonical Smiles
CCCCCCC(CCCC)COC(=O)C1=CC=CC=C1O
1.10 Isomers Smiles
CCCCCCC(CCCC)COC(=O)C1=CC=CC=C1O
2. Properties
2.1 pKa
8.13±0.30(Predicted)
3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 4

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

H413 May cause long lasting harmful effects to aquatic life

Precautionary statement(s)
Prevention

P273 Avoid release to the environment.

Response

none

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

4. Synthesis Route
190085-41-7Total: 1 Synthesis Route
 
3913-02-8
3913-02-8 18 Suppliers
 
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190085-41-7
190085-41-7 2 Suppliers
5. Precursor and Product
precursor:
6. Computed Properties
  • Molecular Weight:306.4397g/mol
  • Molecular Formula:C19H30O3
  • Compound Is Canonicalized:True
  • XLogP3-AA:306.21949481
  • Monoisotopic Mass:306.21949481
  • Complexity:290
  • Rotatable Bond Count:12
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:46.5
  • Heavy Atom Count::22
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint:AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADQSgmAIyDoAABgCIAiDSCAACAAAkIAAIiAEGCMgIJzaCNRqCcUAl4BEIuYeIyOCOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==
7.Other Information
Use Classification
Cosmetics -> Hair conditioning; Skin conditioning; Solvent
8. Toltal 2 Suppliers View more
Tel: Update Time:2023/06/28
Tel: Update Time:2019/02/23
9. Realated Product Infomation
 
 
 
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