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50649-56-4 molecular structure
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4-pentylphenyl 4-(octyloxy)benzoate

ChemBase ID: 140984
Molecular Formular: C26H36O3
Molecular Mass: 396.56224
Monoisotopic Mass: 396.26644501
SMILES and InChIs

SMILES:
CCCCCCCCOc1ccc(cc1)C(=O)Oc1ccc(cc1)CCCCC
Canonical SMILES:
CCCCCCCCOc1ccc(cc1)C(=O)Oc1ccc(cc1)CCCCC
InChI:
InChI=1S/C26H36O3/c1-3-5-7-8-9-11-21-28-24-19-15-23(16-20-24)26(27)29-25-17-13-22(14-18-25)12-10-6-4-2/h13-20H,3-12,21H2,1-2H3
InChIKey:
BDTRDPSFINNZRW-UHFFFAOYSA-N

Cite this record

CBID:140984 http://www.chembase.cn/molecule-140984.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-pentylphenyl 4-(octyloxy)benzoate
IUPAC Traditional name
4-pentylphenyl 4-(octyloxy)benzoate
Synonyms
4-Pentylphenyl 4-(octyloxy)benzoate
对戊基苯基-4-辛氧基苯甲酸酯
CAS Number
50649-56-4
EC Number
256-682-7
MDL Number
MFCD10565652
PubChem SID
24884760
162235220
PubChem CID
3016539

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
665711 external link Add to cart Please log in.
Data Source Data ID
PubChem 3016539 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 8.87088  LogD (pH = 7.4) 8.87088 
Log P 8.87088  Molar Refractivity 120.0469 cm3
Polarizability 47.045746 Å3 Polar Surface Area 35.53 Å2
Rotatable Bonds 15  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
53-57 °C expand Show data source
Flash Point
>110 °C expand Show data source
>230 °F expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H319-H413 expand Show data source
GHS Precautionary statements
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C26H36O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 665711 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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