Octadecyl hydrogen phthalate
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Basic information
- CAS
17181-26-9- Standard SMILES
CCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)O- InChIKey
GXXNMQBOGJLFAY-UHFFFAOYSA-N- Molecular formula
- C26H42O4
- Average molar mass
- 418.6 g/mol
- Monoisotopic mass
- 418.30830982
Names & identifiers
- Preferred name
- Octadecyl hydrogen phthalate
- IUPAC
- 2-octadecoxycarbonylbenzoic acid
- English name
- octadecyl hydrogen phthalate
- Molecular formula
- C26H42O4
- Molecular weight
- 418.61
Names & synonyms
Octadecyl hydrogen phthalateK5319YP21SEINECS 241-227-7UNII-K5319YP21SDTXSID20169168HYDROGEN OCTADECYL PHTHALATE1-OCTADECYL 1,2-BENZENEDICARBOXYLATE1,2-BENZENEDICARBOXYLIC ACID, 1-OCTADECYL ESTERRefChem:167703DTXCID4091659241-227-717181-26-9
Show more names
Phthalic acid 1-octadecyl esterPhthalic acid hydrogen 1-octadecyl ester
2-octadecoxycarbonylbenzoic acid2-[(octadecyloxy)carbonyl]benzoic acidSCHEMBL795642SCHEMBL30776211GXXNMQBOGJLFAY-UHFFFAOYSA-NNS00025635
Database identifiers
- CAS
17181-26-9- PubChem CID
- 86978
- DTXSID
DTXSID20169168- UNII
- K5319YP21S
- EC Number
- 241-227-7
- Nikkaji
- J25.908J
Properties
Computed structural propertiesFilling in
- XLogP
- 10.7
- Topological polar surface area
- 63.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 20
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 435
Physicochemical properties
- FDA UNII
- 5319 YP21S · K5319YP21S
Related reactions
0 records
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Compound notes
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