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4227-99-0 molecular structure
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naphthalen-1-yl dodecanoate

ChemBase ID: 102362
Molecular Formular: C22H30O2
Molecular Mass: 326.4724
Monoisotopic Mass: 326.2245802
SMILES and InChIs

SMILES:
CCCCCCCCCCCC(=O)Oc1c2ccccc2ccc1
Canonical SMILES:
CCCCCCCCCCCC(=O)Oc1cccc2c1cccc2
InChI:
InChI=1S/C22H30O2/c1-2-3-4-5-6-7-8-9-10-18-22(23)24-21-17-13-15-19-14-11-12-16-20(19)21/h11-17H,2-10,18H2,1H3
InChIKey:
CJSQRFDKBOSEJH-UHFFFAOYSA-N

Cite this record

CBID:102362 http://www.chembase.cn/molecule-102362.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
naphthalen-1-yl dodecanoate
IUPAC Traditional name
naphthalen-1-yl dodecanoate
Synonyms
Dodecanoic acid 1-naphthyl ester
1-Naphthyl dodecanoate
α-NAPHTHYL LAURATE
CAS Number
4227-99-0
PubChem SID
162088648
PubChem CID
4112759

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4112759 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 7.2716374  LogD (pH = 7.4) 7.2716374 
Log P 7.2716374  Molar Refractivity 99.6765 cm3
Polarizability 40.774563 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds 12  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
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MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05221195 external link
MP Biomedicals Rare Chemical collection
MP Biomedicals - 02101337 external link
Crystalline
α-Naphthol-free
Esterase substrate

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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