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14507-27-8 molecular structure
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12-phenyldodecanoic acid

ChemBase ID: 63777
Molecular Formular: C18H28O2
Molecular Mass: 276.41372
Monoisotopic Mass: 276.20893014
SMILES and InChIs

SMILES:
C(CCC(=O)O)CCCCCCCCc1ccccc1
Canonical SMILES:
OC(=O)CCCCCCCCCCCc1ccccc1
InChI:
InChI=1S/C18H28O2/c19-18(20)16-12-7-5-3-1-2-4-6-9-13-17-14-10-8-11-15-17/h8,10-11,14-15H,1-7,9,12-13,16H2,(H,19,20)
InChIKey:
IXEHFJJSVBVZHI-UHFFFAOYSA-N

Cite this record

CBID:63777 http://www.chembase.cn/molecule-63777.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
12-phenyldodecanoic acid
IUPAC Traditional name
12-phenyldodecanoic acid
Synonyms
12-Phenyldodecanoic acid 95%
Benzenedodecanoic acid
CAS Number
14507-27-8
MDL Number
MFCD00582460
PubChem SID
162029516
PubChem CID
151922

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.9520197  H Acceptors
H Donor LogD (pH = 5.5) 5.400875 
LogD (pH = 7.4) 3.64174  Log P 6.0566807 
Molar Refractivity 83.3756 cm3 Polarizability 32.875233 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds 12 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
Classification
Genuine Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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