Basic information
- CAS
6140-61-0- Standard SMILES
CC(C)(C=O)CCC#N- InChIKey
HKJVKIURQSVEQB-UHFFFAOYSA-N- Molecular formula
- C7H11NO
- Average molar mass
- 125.17 g/mol
- Monoisotopic mass
- 125.08406397
Names & identifiers
- Preferred name
- 4-Formyl-4-methylvaleronitrile
- IUPAC
- 4,4-dimethyl-5-oxopentanenitrile
- English name
- 2,2 Dimethyl-4-cyanobutyraldehyde
- Molecular formula
- C7H11NO
- Molecular weight
- 125.17
Names & synonyms
4-Formyl-4-methylvaleronitrileEINECS 228-125-8DTXSID70210336NSC 14675NSC 33063RefChem:523533DTXCID70132827228-125-84,4-Dimethyl-5-oxopentanenitrile6140-61-02,2 Dimethyl-4-cyanobutyraldehydeMFCD00039734
Show more names
4,4-Dimethyl-5-oxopemtanenitrileGAMMA-CYANO-ALPHA,ALPHA-DIMETHYLBUTYRALDEHYDE
4,4-dimethyl-5-oxovaleronitrile4-cyano-2,2-dimethylbutyraldehydePentanenitrile, 4,4-dimethyl-5-oxo-4,4-dimethyl-5-oxo-pentanenitrileButyraldehyde, 4-cyano-2,2-dimethylNSC330632,2-dimethyl-4-cyanobutanal4-cyano-2,2-dimethylbutanal
Database identifiers
- CAS
6140-61-0- PubChem CID
- 80231
- DTXSID
DTXSID70210336- EC Number
- 228-125-8
- Nikkaji
- J227.322E
Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 40.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 140
Physicochemical properties
- Boiling point
- 93 · 93-95°C
- Density
- 0.9647 g/cm3 · 0.9647 g/cm3
- storage temp.
- 2 · 2-8°C
- solubility
- Chloroform (Slightly), Dichloromethane (Slightly)
- form
- Oil
- color
- Colourless
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301-H311-H331
- Precautionary statements
- 261 · P261-P264-P270-P271-P280-P302+P352-P304+P340-P310-P330-P361-P403+P233-P405-P501
- Hazard Codes
- Xi
- Risk Statements
- 20 · 20/21/22-36/37/38
- Safety Statements
- 26 · 26-36/37/39
- RIDADR
- 3276 · 3276
- HazardClass
- IRRITANT
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- ridadr
- 3276
- risk_code
- 20/21/22-36/37/38
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- Xi
- safety_code
- 26-36/37/39
- hazard_class
- IRRITANT
- Hazard statements
- H301-H311-H331
- Precautionary statements
- P261-P264-P270-P271-P280-P302+P352-P304+P340-P310-P330-P361-P403+P233-P405-P501
Chemistry & industry
Applications
Uses4,4-Dimethyl-5-oxopentanenitrile is a useful reagent for the preparation of psoracorylifol analogs.
Upstream & downstream products
Downstream products
Suppliers18 total
南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
上海平创化工科技有限公司15001988657 15802146997 · [email protected]
Shanghai Scibiotron Pharmaceutical Co., Ltd+86-16621589600 · [email protected]
舟山市艾科生物科技有限公司18957583039 · [email protected]
艾吉析科技（上海）有限公司17717235263 17717235263 · [email protected]
烟台盛凯伦化学科技有限公司13356901049 · [email protected]
北京珐默兹医药科技有限公司15811073878 · [email protected]
深圳市丽晶生化科技有限公司
Related reactions
19 records
Compound notes
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