4-Octadecylbenzoic acid
- Iupac Name：4-octadecylbenzoic acid
- CAS No.: 33327-30-9
- Molecular Weight：374.6
- Modify Date.: 2022-11-12 01:04
1. Names and Identifiers
- 1.1 Name
- 4-Octadecylbenzoic acid
- 1.2 Synonyms
Benzoic acid, 4-octadecyl- CTK1B1814 DTXSID90577670
- 1.3 CAS No.
- 33327-30-9
- 1.4 CID
- 15734559
- 1.5 Molecular Formula
- C25H42O2 (isomer)
- 1.6 Inchi
- InChI=1S/C25H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-19-21-24(22-20-23)25(26)27/h19-22H,2-18H2,1H3,(H,26,27)
- 1.7 InChIkey
- HNXZVQILYKIEFD-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- CCCCCCCCCCCCCCCCCCC1=CC=C(C=C1)C(=O)O
- 1.9 Isomers Smiles
- CCCCCCCCCCCCCCCCCCC1=CC=C(C=C1)C(=O)O
2. Properties
- 2.1 PSA
- 37.30000
- 2.1 logP
- 8.18880
3. Synthesis Route
33327-30-9Total: 2 Synthesis Route
4. Computational chemical data
- Molecular Weight: 374.6g/mol
- Molecular Formula: C25H42O2
- Compound Is Canonicalized: True
- XLogP3-AA: null
- Exact Mass: 374.318480578
- Monoisotopic Mass: 374.318480578
- Complexity: 331
- Rotatable Bond Count: 18
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 2
- Topological Polar Surface Area: 37.3
- Heavy Atom Count: 27
- 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: AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADACAmAAyCIAAAgCIAiDSCAACAAAkAAAIiAEACMgIJjKAFRCAcQAkwAEImYeIyPCOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==
6. Realated Product Infomation
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71010-76-9
Decanoic acid, mixed esters with heptanoic acid, octanoic acid, pentaerythritol and valeric acid
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68130-55-2
Hexanedioic acid, mixed esters with decanoic acid, heptanoic acid, octanoic acid and pentaerythritol
-
68130-51-8
Decanoic acid, mixed esters with heptanoic acid, isovaleric acid, octanoic acid and pentaerythritol
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24939-03-5
Polyinosinic acid-polycytidylic acid
-
68441-66-7
Decanoic acid, mixed esters with dipentaerythritol, octanoic acid and valeric acid
-
68130-52-9
Decanoic acid, mixed esters with hexanoic acid, octanoic acid and trimethylolpropane
-
1547205-02-6
Tetraesters of pentaerythritol with 2-ethylhexanoic acid and heptanoic acid and nonanoic acid
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