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62435-37-4 molecular structure
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methyl 4-(octyloxy)benzoate

ChemBase ID: 87643
Molecular Formular: C16H24O3
Molecular Mass: 264.35996
Monoisotopic Mass: 264.17254463
SMILES and InChIs

SMILES:
O(C(=O)c1ccc(cc1)OCCCCCCCC)C
Canonical SMILES:
CCCCCCCCOc1ccc(cc1)C(=O)OC
InChI:
InChI=1S/C16H24O3/c1-3-4-5-6-7-8-13-19-15-11-9-14(10-12-15)16(17)18-2/h9-12H,3-8,13H2,1-2H3
InChIKey:
JCVLYBQFVTYGKT-UHFFFAOYSA-N

Cite this record

CBID:87643 http://www.chembase.cn/molecule-87643.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-(octyloxy)benzoate
IUPAC Traditional name
methyl 4-(octyloxy)benzoate
Synonyms
4-n-Octyloxybenzoic acid methyl ester
Methyl 4-n-octyloxybenzoate
Methyl 4-octyloxybenzoate 99+%
4-正辛氧基苯甲酸甲酯
CAS Number
62435-37-4
MDL Number
MFCD00070805
Beilstein Number
3547820
PubChem SID
162074683
PubChem CID
2736917

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2736917 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.921225  LogD (pH = 7.4) 4.921225 
Log P 4.921225  Molar Refractivity 76.8241 cm3
Polarizability 30.154114 Å3 Polar Surface Area 35.53 Å2
Rotatable Bonds 10  Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
33-37°C expand Show data source
35-37°C expand Show data source
Storage Warning
Irritant expand Show data source
TSCA Listed
expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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