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25570-03-0 molecular structure
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(2S)-2-methylbutanenitrile

ChemBase ID: 147515
Molecular Formular: C5H9N
Molecular Mass: 83.13166
Monoisotopic Mass: 83.07349929
SMILES and InChIs

SMILES:
CC[C@H](C)C#N
Canonical SMILES:
C[C@H](C#N)CC
InChI:
InChI=1S/C5H9N/c1-3-5(2)4-6/h5H,3H2,1-2H3/t5-/m0/s1
InChIKey:
RCEJCSULJQNRQQ-YFKPBYRVSA-N

Cite this record

CBID:147515 http://www.chembase.cn/molecule-147515.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-methylbutanenitrile
IUPAC Traditional name
(2S)-2-methylbutanenitrile
Synonyms
(S)-(+)-2-Methylbutyronitrile
(S)-(+)-2-甲基丁腈
CAS Number
25570-03-0
MDL Number
MFCD00063013
PubChem SID
24854861
162241703
PubChem CID
642159

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
247308 external link Add to cart Please log in.
Data Source Data ID
PubChem 642159 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.522694  LogD (pH = 7.4) 1.522694 
Log P 1.522694  Molar Refractivity 25.4254 cm3
Polarizability 9.781499 Å3 Polar Surface Area 23.79 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
125-126 °C(lit.) expand Show data source
Flash Point
24 °C expand Show data source
75.2 °F expand Show data source
Density
0.786 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.39(lit.) expand Show data source
Optical Rotation
[α]20/D +31°, neat expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
UN Number
1993 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
10-20/21/22 expand Show data source
Safety Statements
16-36 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H226-H302-H312-H332 expand Show data source
GHS Precautionary statements
P280 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 1993 3/PG 3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
98% expand Show data source
Linear Formula
C2H5CH(CH3)CN expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 247308 external link
Application
Chiral building block
Packaging
250 mg in ampule

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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