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638-65-3 molecular structure
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octadecanenitrile

ChemBase ID: 145533
Molecular Formular: C18H35N
Molecular Mass: 265.4772
Monoisotopic Mass: 265.27695013
SMILES and InChIs

SMILES:
CCCCCCCCCCCCCCCCCC#N
Canonical SMILES:
CCCCCCCCCCCCCCCCCC#N
InChI:
InChI=1S/C18H35N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h2-17H2,1H3
InChIKey:
RHSBIGNQEIPSCT-UHFFFAOYSA-N

Cite this record

CBID:145533 http://www.chembase.cn/molecule-145533.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
octadecanenitrile
IUPAC Traditional name
octadecanenitrile
Synonyms
Heptadecyl cyanide
Stearonitrile
十八烷腈
硬脂腈
CAS Number
638-65-3
EC Number
211-345-3
MDL Number
MFCD00001947
PubChem SID
162239738
24847497
PubChem CID
12532

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
122580 external link Add to cart Please log in.
Data Source Data ID
PubChem 12532 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 7.203669  LogD (pH = 7.4) 7.203669 
Log P 7.203669  Molar Refractivity 85.2649 cm3
Polarizability 33.78108 Å3 Polar Surface Area 23.79 Å2
Rotatable Bonds 15  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
38-40 °C(lit.) expand Show data source
Boiling Point
274 °C/100 mmHg(lit.) expand Show data source
Flash Point
113 °C expand Show data source
235.4 °F expand Show data source
Density
0.818 g/mL at 25 °C(lit.) expand Show data source
RTECS
WI5500000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
20/21/22 expand Show data source
Safety Statements
36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H312-H332 expand Show data source
GHS Precautionary statements
P280 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥90% expand Show data source
Grade
technical grade expand Show data source
Linear Formula
CH3(CH2)16CN expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 122580 external link
Packaging
25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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