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629-99-2 molecular structure
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pentacosane

ChemBase ID: 104482
Molecular Formular: C25H52
Molecular Mass: 352.68038
Monoisotopic Mass: 352.40690166
SMILES and InChIs

SMILES:
CCCCCCCCCCCCCCCCCCCCCCCCC
Canonical SMILES:
CCCCCCCCCCCCCCCCCCCCCCCCC
InChI:
InChI=1S/C25H52/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2/h3-25H2,1-2H3
InChIKey:
YKNWIILGEFFOPE-UHFFFAOYSA-N

Cite this record

CBID:104482 http://www.chembase.cn/molecule-104482.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
pentacosane
IUPAC Traditional name
pentacosane
Synonyms
n-Pentacosane
Pentacosane
n-PENTACOSANE
正二十五烷
二十五烷
CAS Number
629-99-2
EC Number
211-123-6
MDL Number
MFCD00009353
Beilstein Number
1763638
PubChem SID
162091465
24887002
24857256
24887003
24867968
PubChem CID
12406

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 11.577943  LogD (pH = 7.4) 11.577943 
Log P 11.577943  Molar Refractivity 116.8272 cm3
Polarizability 46.921738 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds 22  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
Wax expand Show data source
Melting Point
52-54 °C expand Show data source
53°C expand Show data source
53.3°C expand Show data source
53-56 °C(lit.) expand Show data source
Boiling Point
169-170 °C/0.05 mmHg(lit.) expand Show data source
259°C/15mm expand Show data source
Flash Point
120 °C expand Show data source
248 °F expand Show data source
Density
0.7785 expand Show data source
Refractive Index
1.4380 expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
RTECS
211-123-6 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
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
≥98.0% (GC) expand Show data source
≥99.5% (GC) expand Show data source
99% expand Show data source
Grade
analytical standard expand Show data source
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Packaging
ampule of 250 mg expand Show data source
Shelf Life
(limited shelf life, expiry date on the label) expand Show data source
Linear Formula
CH3(CH2)23CH3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02156069 external link
Purity: 99%
Crystalline
MP Biomedicals - 05225426 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 286931 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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