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Molecule
ID:110925
Structure
Similarity
Functional Group
Text
General Information
Structure
Molecular Formula
C₁₈H₃₈
Molecular Mass
254.49432
Exact Mass
254.29735122
Charge
0
InChI
InChI=1S/C18H38/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3
InChIKey
RZJRJXONCZWCBN-UHFFFAOYSA-N
Canonic Smiles
CCCCCCCCCCCCCCCCCC
Isomeric Smiles
CCCCCCCCCCCCCCCCCC
Calculated Properties
JChem
LogD (pH = 7.4)
8.47
LogD (pH = 5.5)
8.47
Log P
8.47
Rotatable Bonds
15
H Donor
0
H Acceptors
0
Lipinski's Rule of Five
false
Polar Surface Area
0.00
Polarizability
37.62
Molar Refractivity
84.62
LOG S
-9.29
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
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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
•
IUPAC Traditional name
•
IUPAC name
•
Synonyms
Registration numbers
Properties
•
Physical Property
•
Safety Information
•
Product Information
Related Proteins
•
PDB Bank
Molecular Spectra
Molecule Details
•
MP Biomedicals
•
Sigma Aldrich
•
ChEBI
References
•
PubChem Literature
•
From Data Sources
Bioactivity
•
PubChem BioAssay
Data Source
Commercial Catalog
MP Biomedicals
05217016
Sigma Aldrich
O1876
O652
74705
74710
74691
442697
Alfa Aesar
44301
44512
31954
Academic Data
PubChem
11635
ChEBI
CHEBI:32926
Names and Identifiers
IUPAC Traditional name
octadecane
IUPAC name
octadecane
Synonyms
n-OCTADECANE
十八烷
Octadecane
正十八烷, tech.
n-Octadecane, tech.
n-Octadecane
正十八烷
octadecane
n-octadecane
CH3-[CH2]16-CH3
Oktadekan
Registration numbers
EC Number
209-790-3
CAS Number
593-45-3
PubChem SID
162096026
24898037
24886704
24867966
8147350
PubChem CID
11635
Beilstein Number
1740138
MDL Number
MFCD00009007
Golm Database
2b22aa1a-ea6f-439b-979c-7e27313581d4
ae39d62a-0fca-4e62-8dd7-22a7cd874695
162cd4e1-355b-40d1-a531-55dc1dd35598
0e618b58-0cea-4a55-be45-3bb0d4e51993
b8861224-e334-456a-835e-09755ff25573
b2f7e3f3-a598-4c30-a213-e866aa920f79
2e37a5d8-65ea-488f-8b78-a390df039478
8f110ec9-e596-468b-9704-35902f925d5d
5fe18a2b-d0a9-45c8-b74e-732b9addbf99
ef00d90e-94c0-4fb1-9f3b-b3c118f81867
ACToR Database
70913-86-9
593-45-3
MetaboLights Database
MTBLS12
MTBLS1866
MTBLS54
MTBLS5
MTBLS437
MTBLS320
MTBLS7
MTBLS43
MTBLS315
MTBLS393
MTBLS11
MTBLS22
MTBLS298
MTBLS14
MTBLS1565
MTBLS392
MTBLS13
MTBLS42
Protein Data Bank
4h44
6wmv
4h13
5d91
5k1w
6zo6
4ogq
6imm
6lpl
6zog
6e1o
5k0r
4pv1
6zod
6wm5
6lpk
5d92
7c9r
5k1k
4i7z
6lpj
4b5n
BRENDA Database
1.14.15.3
1.14.14.28
NMRShiftDB Database
10026698
Patent number
WO2007106683
US2007243132
WO2007106049
CompTox Database
DTXSID9047172
Reaxys Registry
1740138
PubMed Citation Links
9842728
BKMS React Database
175852
BRENDA Ligand Database
175852
Gmelin ID
263389
KNApSAcK Database
C00030879
CHEBI ID
CHEBI:32926
SureChEMBL Database
SCHEMBL22951
Related Proteins
PDB Bank
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4H44
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6WMV
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4H13
Loading...
5D91
Loading...
5K1W
Loading...
6ZO6
4OGQ
6IMM
6LPL
6ZOG
6E1O
5K0R
4PV1
6ZOD
6WM5
6LPK
5D92
7C9R
5K1K
4I7Z
6LPJ
4B5N
Molecule Details
MP Biomedicals
05217016
MP Biomedicals Rare Chemical collection
Sigma Aldrich
O652
Packaging
25, 100, 500 g in glass bottle
ChEBI
CHEBI:32926
A straight-chain alkane carrying 18 carbon atoms.
References
PubChem Literature
No Data Available
Click here to submit data
Bioactivity
PubChem BioAssay
Registration numbers
•
EC Number
•
CAS Number
•
PubChem SID
•
PubChem CID
•
Beilstein Number
•
MDL Number
•
Golm Database
•
ACToR Database
•
MetaboLights Database
•
Protein Data Bank
•
BRENDA Database
•
NMRShiftDB Database
•
Patent number
•
CompTox Database
•
Reaxys Registry
•
PubMed Citation Links
•
BKMS React Database
•
BRENDA Ligand Database
•
Gmelin ID
•
KNApSAcK Database
•
CHEBI ID
•
SureChEMBL Database
Properties
Physical Property
Melting Point
28°C
Source
26-29 °C(lit.)
Source
27-29 °C
Source
26-29 °C
Source
28-30 °C
Source
28°C
Source
Density
0.777 g/ml
Source
0.777 g/mL at 25 °C(lit.)
Source
0.782
Source
317°C
Source
317 °C(lit.)
Source
317°C
Source
330.8 °F
Source
166 °C
Source
166°C(330°F)
Source
455 °F
Source
1 mmHg ( 119 °C)
Source
8.8 (vs air)
Source
1.4390
Source
Crystalline mass/melt
Source
Safety Information
Download link
Source
Download link
Source
Download link
Source
Download link
Source
Download link
Product Information
Download link
Source
97%
Source
~99%
Source
99%
Source
≥99.0% (GC)
Source
≥97.0% (GC)
Source
≥98.5% (GC)
Source
Source
Download link
Source
German water hazard class
3
Source
GHS Signal Word
Warning
Source
GHS Hazard statements
H315
-
H319
-
H335
Source
GHS Pictograms
Acute toxicity (oral, dermal, inhalation), category 4
Skin irritation, category 2
Eye irritation, category 2
Skin sensitisation, category 1
Specific Target Organ Toxicity – Single exposure, category 3
Source
Risk Statements
36/37/38
Source
Safety Statements
26
-
36
Source
26
-
37
-
60
Source
GHS Precautionary statements
P261
-
P305+P351+P338
Source
P261
-
P305+P351+P338
-
P302+P352
-
P321
-
P405
-P501A
Source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves
Source
European Hazard Symbols
Irritant (Xi)
Source
TSCA Listed
是
Source
90%
Source
99.5+%
Source
Linear Formula
CH3(CH2)16CH3
Source
Grade
puriss.
Source
purum
Source
analytical standard
Source
Impurities
olefins, none detected
Source
Shelf Life
(limited shelf life, expiry date on the label)
Source
Packaging
ampule of 1000 mg
Source
Boiling Point
Flash Point
Auto Ignition Point
Vapor Pressure
Vapor Density
Refractive Index
Apperance
MSDS Link
Certificate of Analysis
Purity