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544-76-3 molecular structure
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hexadecane

ChemBase ID: 105947
Molecular Formular: C16H34
Molecular Mass: 226.44116
Monoisotopic Mass: 226.26605109
SMILES and InChIs

SMILES:
CCCCCCCCCCCCCCCC
Canonical SMILES:
CCCCCCCCCCCCCCCC
InChI:
InChI=1S/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3
InChIKey:
DCAYPVUWAIABOU-UHFFFAOYSA-N

Cite this record

CBID:105947 http://www.chembase.cn/molecule-105947.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
hexadecane
IUPAC Traditional name
cetane
Synonyms
CETANE
n-Hexadecane
Hexadecane
Hexadecane
Cetane
n-HEXADECANE
n-Cetane
HEXADECANE, CERTIFIED GRADE
正十六烷
鲸蜡烷
十六烷
CAS Number
544-76-3
EC Number
208-878-9
MDL Number
MFCD00008998
Beilstein Number
1736592
PubChem SID
24895758
24874250
24867956
162092697
24857851
PubChem CID
11006
CHEBI ID
45296
CHEMBL
134994
Chemspider ID
10540
Gmelin ID
103739
MeSH Name
n-hexadecane
Wikipedia Title
Hexadecane

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 7.5768247  LogD (pH = 7.4) 7.5768247 
Log P 7.5768247  Molar Refractivity 75.4182 cm3
Polarizability 30.298597 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds 13  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Soluble in ethanol expand Show data source
Apperance
Colourless liquid expand Show data source
Liquid expand Show data source
Melting Point
16.85 - 18.85°C (290 - 292 K) expand Show data source
17.7°C expand Show data source
18 °C(lit.) expand Show data source
18°C expand Show data source
Boiling Point
270.85 - 290.85°C (544 - 564 K) expand Show data source
287 °C(lit.) expand Show data source
287°C expand Show data source
287°C expand Show data source
Flash Point
135 °C expand Show data source
135°C expand Show data source
135°C(275°F) expand Show data source
275 °F expand Show data source
Auto Ignition Point
202 °C expand Show data source
395 °F expand Show data source
Density
0.77 g/ml expand Show data source
0.773 g/mL at 25 °C(lit.) expand Show data source
0.7733 expand Show data source
773 mg mL-1 expand Show data source
Refractive Index
1.434 expand Show data source
1.4345 expand Show data source
n20/D 1.434(lit.) expand Show data source
n20/D 1.435 expand Show data source
Vapor Pressure
1 mm Hg at 105.3 °C expand Show data source
1 mmHg ( 105.3 °C) expand Show data source
100 Pa (at 105.3 °C) expand Show data source
Vapor Density
7.8 (vs air) expand Show data source
Partition Coefficient
8.859 expand Show data source
Henry Constant
43 nmol Pa-1 kg-1 expand Show data source
Odor
Gasoline-like to odorless expand Show data source
Heat Capacity
499.72 J K-1 mol-1 expand Show data source
Std enthalpy of combustion
-10.7009–-10.6973 MJ mol-1 expand Show data source
Std enthalpy of formation
-458.3–-454.3 kJ mol-1 expand Show data source
Std molar entropy
586.18 J K-1 mol-1 expand Show data source
Transition Temperature
solidification point 17.5-18.5 °C expand Show data source
Storage Condition
Room Temperature (15-30°C), Desiccate expand Show data source
RTECS
ML9200000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) 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
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/38 expand Show data source
38 expand Show data source
R:18-36/37/38 expand Show data source
R:36/37/38 expand Show data source
r38 expand Show data source
Safety Statements
26-37 expand Show data source
S:20-25-26-37/39 expand Show data source
S:25-26-37/39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS exclamation mark expand Show data source
GHS07 expand Show data source
GHS Signal Word
WARNING expand Show data source
Warning expand Show data source
GHS Hazard statements
315 expand Show data source
H315 expand Show data source
H315-H319 expand Show data source
GHS Precautionary statements
P280-P305+P351+P338-P302+P352-P321-P362-P332+P313 expand Show data source
Personal Protective Equipment
Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
≥98.0% (GC) expand Show data source
≥99% expand Show data source
≥99.8% (GC) expand Show data source
95% expand Show data source
99% expand Show data source
99.5+% expand Show data source
Grade
analytical standard expand Show data source
anhydrous expand Show data source
purum expand Show data source
ReagentPlus® expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Download expand Show data source
Packaging
ampule of 1000 mg expand Show data source
Impurities
<0.003% water expand Show data source
<0.005% water(100 mL pkg) expand Show data source
olefins, none detected expand Show data source
Shelf Life
(limited shelf life, expiry date on the label) expand Show data source
Linear Formula
CH3(CH2)14CH3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05209841 external link
MP Biomedicals Rare Chemical collection
MP Biomedicals - 02195218 external link
(Cetane) Purity: 99% 1 ml = approx. 0.77 g<~>
Sigma Aldrich - H6703 external link
Packaging
1 L in glass bottle
100, 500, 6×500 mL in glass bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC
Sigma Aldrich - 296317 external link
Packaging
1, 2 L in Sure/Seal™
100 mL in Sure/Seal™

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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