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36653-82-4 molecular structure
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hexadecan-1-ol

ChemBase ID: 102354
Molecular Formular: C16H34O
Molecular Mass: 242.44056
Monoisotopic Mass: 242.26096571
SMILES and InChIs

SMILES:
CCCCCCCCCCCCCCCCO
Canonical SMILES:
CCCCCCCCCCCCCCCCO
InChI:
InChI=1S/C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H3
InChIKey:
BXWNKGSJHAJOGX-UHFFFAOYSA-N

Cite this record

CBID:102354 http://www.chembase.cn/molecule-102354.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
hexadecan-1-ol
IUPAC Traditional name
cetyl alcohol
Synonyms
1-Hexadecanol
Palmityl alcohol
CETYL ALCOHOL
1-Hexadecanol
Cetyl alcohol
n-Hexadecyl alcohol
1-Hexadecanol
hexadecan-1-ol
Cetanol
Cetyl alcohol
Ethal
Ethol
Hexadecanol
Hexadecyl alcohol
Alcohol cetylicus
十六醇
鲸蜡醇
1-十六烷醇
1-十六烷醇
棕榈醇
鲸蜡醇
1-十六醇
CAS Number
36653-82-4
EC Number
253-149-0
MDL Number
MFCD00004760
Beilstein Number
1748475
Merck Index
142028
PubChem SID
24885852
24855657
24845613
24901140
24895768
24874269
162088069
PubChem CID
2682
CHEBI ID
16125
CHEMBL
706
Chemspider ID
2581
FEMA ID
2554
KEGG ID
D00099
Unique Ingredient Identifier
936JST6JCN
Wikipedia Title
Cetyl_alcohol
Council of Europe Number
57
Flavis Number
2.009

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.843943  H Acceptors
H Donor LogD (pH = 5.5) 6.140146 
LogD (pH = 7.4) 6.140146  Log P 6.140146 
Molar Refractivity 77.3469 cm3 Polarizability 30.861359 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds 14 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
Insoluble in water expand Show data source
Soluble in alcohol, chloroform, ether expand Show data source
Apperance
crystalline expand Show data source
White crystals expand Show data source
Melting Point
47-49 °C expand Show data source
47-51°C expand Show data source
48-50 °C(lit.) expand Show data source
49°C expand Show data source
49-50 °C expand Show data source
49-51 °C expand Show data source
54 - 56°C expand Show data source
54-56°C expand Show data source
Boiling Point
179-181 °C/10 mmHg(lit.) expand Show data source
179-181°C at 10 mm expand Show data source
190 °C/15 mmHg(lit.) expand Show data source
190°C/15mm expand Show data source
344°C expand Show data source
Flash Point
113 °C expand Show data source
135°C(275°F) expand Show data source
170 °C expand Show data source
185°C (365°F) expand Show data source
235 °F expand Show data source
235.4 °F expand Show data source
338 °F expand Show data source
Auto Ignition Point
483 °F expand Show data source
Density
0.811 g/cm3 expand Show data source
0.817 expand Show data source
0.818 g/mL at 25 °C(lit.) expand Show data source
Vapor Pressure
<0.01 mmHg ( 43 °C) expand Show data source
3.06 x 10-6 mm Hg at 30 °C expand Show data source
Vapor Density
8.34 (vs air) expand Show data source
Hydrophobicity(logP)
7.171 expand Show data source
Organoleptic
waxy; floral expand Show data source
Storage Condition
2-8°C expand Show data source
RTECS
MM0225000 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
Download expand Show data source
German water hazard class
- expand Show data source
1 expand Show data source
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
Explode Limits
8 % expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
H315-H319-H413 expand Show data source
H315-H413 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
room temp expand Show data source
Regulation Compliance
FDA 21 CFR (172.515) expand Show data source
Target
Others expand Show data source
Allergens
no known allergens expand Show data source
Purity
~99% expand Show data source
≥95.0% (GC) expand Show data source
≥98.0% expand Show data source
≥99% expand Show data source
≥99.0% expand Show data source
≥99.0% (GC) expand Show data source
≥99.5% (GC) expand Show data source
95% expand Show data source
97% expand Show data source
98% expand Show data source
99% expand Show data source
Grade
analytical standard expand Show data source
certified reference material expand Show data source
NI expand Show data source
Ph Eur expand Show data source
puriss. expand Show data source
purum expand Show data source
ReagentPlus® expand Show data source
SAJ special grade expand Show data source
Selectophore™ expand Show data source
Salt Data
Free Base expand Show data source
Certificate of Analysis
Download expand Show data source
Packaging
pkg of 1 g expand Show data source
Shelf Life
(limited shelf life, expiry date on the label) expand Show data source
Pharmacopeia
testing & handling conforms to Pharmacopeia expand Show data source
Pharmacopeia Traceability
traceable to PhEur C0990000 expand Show data source
traceable to USP 1103003 expand Show data source
Linear Formula
CH3(CH2)15OH expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02101309 external link
Crystalline
Purity: ~99%
Sigma Aldrich - 258741 external link
Packaging
100, 500 g in poly bottle
5 g in glass bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC
Sigma Aldrich - H6800 external link
Packaging
1 kg in poly bottle
Sigma Aldrich - W255408 external link
Packaging
1 kg in poly bottle
1 sample in glass bottle
5, 10 kg in fiber drum
Sigma Aldrich - PHR1133 external link
General description
This certified reference material (CRM) is produced and certified in accordance with ISO/IEC 17025 and ISO Guide 34.
Other Notes
Values of analytes vary lot to lot.
Sigma Aldrich - 52238 external link
General description
Visit our Sensor Applications portal to learn more.
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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