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4181-95-7 molecular structure
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tetracontane

ChemBase ID: 104678
Molecular Formular: C40H82
Molecular Mass: 563.07908
Monoisotopic Mass: 562.64165262
SMILES and InChIs

SMILES:
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
Canonical SMILES:
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChI:
InChI=1S/C40H82/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-40H2,1-2H3
InChIKey:
KUPLEGDPSCCPJI-UHFFFAOYSA-N

Cite this record

CBID:104678 http://www.chembase.cn/molecule-104678.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tetracontane
IUPAC Traditional name
tetracontane
Synonyms
n-Tetracontane
Tetracontane
ALKANE C40
N-TETRACONTANE
n-Tetracontane
正四十烷
四十烷
正四十烷
CAS Number
4181-95-7
EC Number
224-055-7
MDL Number
MFCD00015267
Beilstein Number
1800152
PubChem SID
24888850
162091914
24888851
24867971
PubChem CID
20149

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 18.246473  LogD (pH = 7.4) 18.246473 
Log P 18.246473  Molar Refractivity 185.8422 cm3
Polarizability 74.627205 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds 37  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
Flakes expand Show data source
Melting Point
80-83 °C expand Show data source
80-84 °C(lit.) expand Show data source
80-84°C expand Show data source
81-83°C expand Show data source
Boiling Point
150°C/0.001mm expand Show data source
Density
0.779 expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥95.0% (GC) expand Show data source
≥98.0% (GC) expand Show data source
97% expand Show data source
97% min expand Show data source
Grade
analytical standard expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Packaging
ampule of 500 mg expand Show data source
Shelf Life
(limited shelf life, expiry date on the label) expand Show data source
Linear Formula
CH3(CH2)38CH3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02156773 external link
Purity: 97%
Crystalline
MP Biomedicals - 05211175 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 87087 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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