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7194-87-8 molecular structure
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hentetracontane

ChemBase ID: 156771
Molecular Formular: C41H84
Molecular Mass: 577.10566
Monoisotopic Mass: 576.65730269
SMILES and InChIs

SMILES:
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
Canonical SMILES:
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChI:
InChI=1S/C41H84/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-41H2,1-2H3
InChIKey:
IMQDQLFUWRBGGN-UHFFFAOYSA-N

Cite this record

CBID:156771 http://www.chembase.cn/molecule-156771.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
hentetracontane
IUPAC Traditional name
hentetracontane
Synonyms
Hentetracontane
四十一烷
CAS Number
7194-87-8
EC Number
230-561-9
MDL Number
MFCD00015551
Beilstein Number
4256786
PubChem SID
162250908
24873812
PubChem CID
81613

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 81613 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 18.691042  LogD (pH = 7.4) 18.691042 
Log P 18.691042  Molar Refractivity 190.4432 cm3
Polarizability 76.47424 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds 38  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
83-85 °C expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥97.0% (GC) expand Show data source
≥98.0% (GC) expand Show data source
Grade
analytical standard expand Show data source
purum expand Show data source
Shelf Life
(limited shelf life, expiry date on the label) expand Show data source
Linear Formula
CH3(CH2)39CH3 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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