Butanenitrile, 2-hydroxy-4-(methylthio)-

HCID 87302CAS 17773-41-0
Substructure searchFind similar structures

Basic information

Standard SMILES
CSCCC(O)C#N
InChIKey
VWWOJJANXYSACS-UHFFFAOYSA-N
Molecular formula
C5H9NOS
Average molar mass
131.2 g/mol
Monoisotopic mass
131.04048508

Names & identifiers

Preferred name
Butanenitrile, 2-hydroxy-4-(methylthio)-
IUPAC
2-hydroxy-4-methylsulfanylbutanenitrile
English name
2-hydroxy-4-(methylthio)butyronitrile
Molecular formula
C5H9NOS
Molecular weight
131.2

Names & synonyms

17773-41-02-Hydroxy-4-(methylthio)butanenitrileButanenitrile, 2-hydroxy-4-(methylthio)-MHA NitrileMethylthiopropionic cyanohydrinCP 4517EINECS 241-756-32-Hydroxy-4-(methylmercapto)butyronitrileDTXSID80884986EC 241-756-3RefChem:122067DTXCID301024400
Show more names
2-Hydroxy-4-(methylmercapto)-butyronitrile
2-Hydroxy-4-(methylthio)butyronitrile2-hydroxy-4-methylsulfanylbutanenitrileMFCD007984482-hydroxy-4-(methylthio) butyronitrile2-HYDROXY-4-(METHYLSULFANYL)BUTANENITRILE2-hydroxy-4-methylthiobutyronitrileSCHEMBL242734Adenosyl Methionine Impurity 11

Database identifiers

CAS
17773-41-0
PubChem CID
87302
DTXSID
DTXSID80884986
EC Number
241-756-3
Nikkaji
J27.742H

Properties

Computed structural properties

XLogP
0.4
Topological polar surface area
69.3 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
3
Rotatable bonds
3
Heavy atoms
8

Physicochemical properties

Boiling point
279.6 · 279.6±25.0 °C(Predicted)
Density
1.128 · 1.128±0.06 g/cm3(Predicted)
vapor pressure
0.075 Pa · 0.075Pa at 24.85℃
pka
11.01 · 11.01±0.20(Predicted)
Water Solubility
110 g/L · 110g/L at 25℃
LogP
-0.62 at · -0.62 at 20℃

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H300+H330 (100%): Fatal if swallowed or if inhaled [Danger Acute toxicity, oral; acute toxicity, inhalation]；H300 (100%): Fatal if swallowed [Danger Acute toxicity, oral]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H330 (100%): Fatal if inhaled [Danger Acute toxicity, inhalation]；H401 (100%): Toxic to aquatic life [Hazardous to the aquatic environment, acute hazard]；H411 (100%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

P260, P264, P264+P265, P270, P271, P273, P280, P284, P301+P316, P304+P340, P305+P351+P338, P316, P320, P321, P330, P337+P317, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Regulatory InformationStatus: Active Update: 06-02-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/10238
Hazard Classes and CategoriesAcute Tox. 2 (100%)；Eye Irrit. 2 (100%)；Acute Tox. 2 (100%)；Aquatic Chronic 2 (100%)

Regulatory information

Regulatory InformationStatus: Active Update: 06-02-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/10238

Safety data

tsca
TSCA listed
Signal word
Danger
Symbol(GHS)
GHS07,GHS06
Hazard statements
H319-H401-H300+H330
REACH Registrations
Active
Precautionary statements
P273-P501-P264-P280-P305+P351+P338-P337+P313P

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationButanenitrile, 2-hydroxy-4-(methylthio)-: ACTIVE

Suppliers32 total

广州佳途科技股份有限公司81960175 18933936954 · [email protected]
湖北瑞玛标物科技有限公司15787879035 15787875101 · [email protected]
南京望知星医药科技有限公司18569809817 · [email protected]
淄博容纳生物科技有限公司+86-86-13583358881 +8618560316533 · [email protected]
河南阿尔法化工有限公司0371-55013243 15324716602 · [email protected]

Related reactions

5 records
New reaction record

Linked notes

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