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162358-04-5 molecular structure
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2-(4-octylphenyl)ethyl acetate

ChemBase ID: 175825
Molecular Formular: C18H28O2
Molecular Mass: 276.41372
Monoisotopic Mass: 276.20893014
SMILES and InChIs

SMILES:
c1(ccc(cc1)CCCCCCCC)CCOC(=O)C
Canonical SMILES:
CCCCCCCCc1ccc(cc1)CCOC(=O)C
InChI:
InChI=1S/C18H28O2/c1-3-4-5-6-7-8-9-17-10-12-18(13-11-17)14-15-20-16(2)19/h10-13H,3-9,14-15H2,1-2H3
InChIKey:
GBRYLJCBBFSRPK-UHFFFAOYSA-N

Cite this record

CBID:175825 http://www.chembase.cn/molecule-175825.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-octylphenyl)ethyl acetate
IUPAC Traditional name
2-(4-octylphenyl)ethyl acetate
Synonyms
Acetic Acid 2-(4-Octylphenyl)ethyl Ester
4-Octyl-benzeneethanol Acetate
2-(4-Octylphenyl)ethyl Acetate
CAS Number
162358-04-5
PubChem SID
164231735
PubChem CID
11482779

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC O293830 external link Add to cart
PubChem 11482779 external link
Data Source Data ID Price
TRC
O293830 external link Add to cart Please log in.
Data Source Data ID
PubChem 11482779 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.5610847  LogD (pH = 7.4) 5.5610847 
Log P 5.5610847  Molar Refractivity 84.0286 cm3
Polarizability 33.133026 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds 11  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Ethyl Acetate expand Show data source
Hexane expand Show data source
Apperance
Oil expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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