Benzoic acid, 2-hydroxy-, 2-butyloctyl ester
- Iupac Name：2-butyloctyl 2-hydroxybenzoate
- CAS No.: 190085-41-7
- Molecular Weight：306.4397
- Modify Date.: 2024-04-28 14:03
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(EC#)
- 431-090-3
- 1.6 Molecular Formula
- C19H30O3 (isomer)
- 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 InChIkey
- 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 Density
- 0.995
- 2.1 Boiling point
- 392.4°C at 760 mmHg
- 2.1 Refractive index
- 1.502
- 2.1 Flash Point
- 148.3°C
- 2.1 PSA
- 46.53
- 2.1 logP
- 7.89 (Predicted)
- 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
6. Other Information
- 6.0 Use Classification
- Cosmetics -> Hair conditioning; Skin conditioning; Solvent
7. Computational chemical data
- Molecular Weight: 306.4397g/mol
- Molecular Formula: C19H30O3
- Compound Is Canonicalized: True
- XLogP3-AA: null
- Exact Mass: 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==
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