(S)-2-methylbutyronitrile
Basic information
- CAS
25570-03-0- Standard SMILES
CC[C@H](C)C#N- InChIKey
RCEJCSULJQNRQQ-YFKPBYRVSA-N- Molecular formula
- C5H9N
- Average molar mass
- 83.13 g/mol
- Monoisotopic mass
- 83.07349929
Overview
(2S)-2-methylbutanenitrile is a 2-methylbutyronitrile that has S configuration.
Names & identifiers
- Preferred name
- (S)-2-methylbutyronitrile
- IUPAC
- (2S)-2-methylbutanenitrile
- English name
- (S)-(+)-2-Methylbutyronitrile
- Molecular formula
- C5H9N
- Molecular weight
- 83.13
Names & synonyms
(S)-2-methylbutyronitrileRefChem:398464(S)-(+)-2-Methylbutyronitrile25570-03-0(2S)-2-methylbutanenitrile(S)-2-MethylbutanenitrileGV2WA95CCL2-Methylbutyronitrile, (S)-Butanenitrile, 2-methyl-, (S)-Butanenitrile, 2-methyl-, (2S)-Butyronitrile, 2-methyl-, (S)-(+)-(S)-2-cyanobutane
Show more names
(S)-(+)-2-methylbutanone(S)-(+)-2-Methylbutyronitrile 98%
(2S)-2-cyanobutanestarbld0009759(2S)-methylbutanenitrile(2S)-methylbutyronitrileUNII-GV2WA95CCL(2S)-2-methylbutyronitriles-(+)-2-methylbutyronitrileSCHEMBL7708127
Database identifiers
- CAS
25570-03-0- PubChem CID
- 642159
- DTXSID
DTXSID101311237- ChEBI
CHEBI:134630- UNII
- GV2WA95CCL
- EC Number
- 621-903-1
- Nikkaji
- J57.416C
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 23.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 6
- Formal charge
- 0
- Complexity
- 67.3
Physicochemical properties
- Melting point
- -60.33 °C · -60.33°C (estimate)
- Boiling point
- 125 · 125-126 °C(lit.)
- Density
- 0.786 g/mL · 0.786 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.39(lit.)
- Flash point
- 76 °F · 76 °F
- storage temp.
- 2 · 2-8°C
- optical activity
- 20 · [α]20/D +31°, neat
- InChI
- 1S/C5H9N/c1-3-5(2)4-6/h5H,3H2,1-2H3/t5-/m0/s1
- InChIKey
- RCEJCSULJQNRQQ-YFKPBYRVSA-N
- SMILES
- CC[C@H](C)C#N
- FDA UNII
- 2 WA95CCL · GV2WA95CCL
- UNSPSC Code
- 12352001 · 12352001
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 2 · GHS02,GHS07
- Signal word
- Warning
- Hazard statements
- 226 · H226-H302+H312+H332
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P317, P321, P330, P362+P364, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- ridadr
- UN 1993 3/PG 3
- risk_code
- 10-20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS02,GHS07
- hazard_code
- Xn
- safety_code
- 16-36
- hazard_class
- 3.2
- Storage Class
- 3 - Flammable liquids
- packing_group
- III
- Hazard statements
- H226-H302+H312+H332
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralFlam. Liq. 3
- Precautionary statements
Chemistry & industry
Applications
UsesChiral building block
Additional notes
DefinitionChEBI: (2S)-2-methylbutanenitrile is a 2-methylbutyronitrile that has S configuration.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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