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Molecule
ID:104446
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General Information
Structure
Molecular Formula
C₂₈H₅₈
Molecular Mass
394.76012
Exact Mass
394.45385186
Charge
0
InChI
InChI=1S/C28H58/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3
InChIKey
ZYURHZPYMFLWSH-UHFFFAOYSA-N
Canonic Smiles
CCCCCCCCCCCCCCCCCCCCCCCCCCCC
Isomeric Smiles
CCCCCCCCCCCCCCCCCCCCCCCCCCCC
Calculated Properties
JChem
LogD (pH = 7.4)
12.91
LogD (pH = 5.5)
12.91
Log P
12.91
Rotatable Bonds
25
H Donor
0
H Acceptors
0
Lipinski's Rule of Five
false
Polar Surface Area
0.00
Polarizability
59.15
Molar Refractivity
130.63
LOG S
-14.24
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
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Bioactivity
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Quote
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General Information
Calculated Properties
•
RDKit
•
JChem
Data Source
•
Commercial Catalog
•
Academic Data
Names and Identifiers
•
Synonyms
•
IUPAC name
•
IUPAC Traditional name
Registration numbers
Properties
•
Safety Information
•
Product Information
•
Physical Property
Related Proteins
Molecular Spectra
Molecule Details
•
MP Biomedicals
•
Sigma Aldrich
•
ChEBI
References
•
PubChem Literature
•
From Data Sources
Bioactivity
•
PubChem BioAssay
Data Source
Commercial Catalog
MP Biomedicals
02155964
05204421
Sigma Aldrich
O2126
O504
74690
74684
442696
Alfa Aesar
42460
Academic Data
PubChem
12408
ChEBI
CHEBI:32943
Names and Identifiers
Synonyms
n-OCTACOSANE
二十八烷
Octacosane
正二十八烷
n-Octacosane
octacosane
n-octacosane
CH3-[CH2]26-CH3
IUPAC name
octacosane
IUPAC Traditional name
octacosane
Registration numbers
MDL Number
MFCD00009355
Beilstein Number
1770570
EC Number
211-125-7
CAS Number
630-02-4
PubChem SID
24898009
24867965
162091462
24886703
24886702
8147332
PubChem CID
12408
PubMed Citation Links
22263592
17328933
MetaboLights Database
MTBLS42
MTBLS14
MTBLS557
MTBLS22
MTBLS11
MTBLS7
MTBLS43
MTBLS171
MTBLS5
MTBLS12
MTBLS13
MTBLS457
MTBLS1565
MTBLS54
Golm Database
2883959d-90e0-4f54-b42d-991a2e74e9ab
415dadd4-eef0-4c41-ad03-d2d763640f4b
3e25a2cb-66df-4b43-bbd8-cedc74e7fd48
eb01bad3-3fd4-4893-a218-639996e9a794
a9ba9d10-b72c-456f-8cd5-f39a650c27cb
c01729a3-5fcf-4edf-9825-7eb71aae2f42
ebb2e995-aab4-4254-ab5d-a25b0fa0ddb2
81fa51e5-0dc4-4d58-bb28-f2491b9e7c76
815592f3-476d-47d5-8877-1b15aa0da161
d7002975-081a-472e-9153-1cbc185380a9
0b0f18b7-a068-4947-aee5-714eb2204a4b
7f3488f0-0f1c-49e6-8374-4ed72e7ab167
c05df8dc-6fd5-4c5b-b17a-2b104df6eade
da599c21-14d4-495b-82aa-943e7849ad1f
CHEBI ID
CHEBI:32943
LIPID MAPS Instance
LMFA11000580
BKMS React Database
215164
BRENDA Ligand Database
215164
BRENDA Database
1.14.14.28
KNApSAcK Database
C00034614
ACToR Database
630-02-4
CompTox Database
DTXSID6058639
MetaCyc Database
CPD-9765
Reaxys Registry
1770570
SureChEMBL Database
SCHEMBL105288
Molecule Details
MP Biomedicals
02155964
Purity: 99% Crystalline
05204421
MP Biomedicals Rare Chemical collection
Sigma Aldrich
O504
Packaging
25 g in glass bottle
ChEBI
CHEBI:32943
A straight-chain alkane containing 28 carbon atoms.
References
PubChem Literature
No Data Available
Click here to submit data
Bioactivity
PubChem BioAssay
Registration numbers
•
MDL Number
•
Beilstein Number
•
EC Number
•
CAS Number
•
PubChem SID
•
PubChem CID
•
PubMed Citation Links
•
MetaboLights Database
•
Golm Database
•
CHEBI ID
•
LIPID MAPS Instance
•
BKMS React Database
•
BRENDA Ligand Database
•
BRENDA Database
•
KNApSAcK Database
•
ACToR Database
•
CompTox Database
•
MetaCyc Database
•
Reaxys Registry
•
SureChEMBL Database
Properties
Safety Information
Storage Condition
Room Temperature (15-30°C)
Source
MSDS Link
Download link
Source
Download link
Source
Download link
Source
Download link
Source
Download link
Source
Download link
Source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
Source
German water hazard class
3
Source
TSCA Listed
是
Source
Product Information
Certificate of Analysis
Download link
Source
Download link
Source
Purity
99%
Source
~99% (GC)
Source
≥98.0% (GC)
Source
Linear Formula
CH3(CH2)26CH3
Source
purum
Source
analytical standard
Source
(limited shelf life, expiry date on the label)
Source
ampule of 1000 mg
Source
Physical Property
Melting Point
61°C
Source
57-62 °C(lit.)
Source
57-62 °C
Source
59-62 °C
Source
61-63°C
Source
Boiling Point
278°C
Source
278 °C/15 mmHg(lit.)
Source
440°C
Source
<1 mmHg ( 20 °C)
Source
13.6 (vs air)
Source
Crystalline
Source
227°C(441°F)
Source
Grade
Shelf Life
Packaging
Vapor Pressure
Vapor Density
Apperance
Flash Point