Basic information
- CAS
1681-17-0- Standard SMILES
CC(=O)C(C)(CCC#N)CCC#N- InChIKey
XWNSFEAWWGGSKJ-UHFFFAOYSA-N- Molecular formula
- C10H14N2O
- Average molar mass
- 178.23 g/mol
- Monoisotopic mass
- 178.11061307
Names & identifiers
- Preferred name
- 4-Acetyl-4-methylheptanedinitrile
- IUPAC
- 4-acetyl-4-methylheptanedinitrile
- English name
- 3-Acetyl-3-methylpentanedicarbonitrile
- Molecular formula
- C10H14N2O
- Molecular weight
- 178.23
Names & synonyms
4-Acetyl-4-methylheptanedinitrile1681-17-04-Acetyl-4-methylpimelonitrileHEPTANEDINITRILE, 4-ACETYL-4-METHYL-2,2-Bis(beta-cyanoethyl)-3-butanone4Q44E9MB5RNSC-2767NSC-404930DTXSID4075116RefChem:1070209DTXCID80353943-ACETYL-3-METHYLPENTANEDICARBONITRILE
Show more names
RARECHEM AQ A3 01723-ACETYL-3-METHYLPEN4-acetyl-4-methyl-heptanedinitril3-ACETYL-3-METHYLPENTANE-1,5-DICARBONITRILE2-(2-ethyl-2-methyl-3-oxobutyl)propanedinitrile
2,2-Bis(.beta.-cyanoethyl)-3-butanone4-acetyl-4-methyl-heptanedinitrileWLN: NC2X1&V1&2CNNSC 27673-acetyl-1,5-dicyano-3-methylpentaneNSC 404930BRN 1769600AI3-13063
Database identifiers
- CAS
1681-17-0- PubChem CID
- 15515
- DTXSID
DTXSID4075116- UNII
- 4Q44E9MB5R
- Nikkaji
- J49.280I
Properties
Computed structural properties
- XLogP
- 0.4
- Topological polar surface area
- 64.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 256
Physicochemical properties
- Melting point
- 66 · 66-67°C
- Boiling point
- 200 · 200-203 °C(Press: 1.5 Torr)
- Density
- 1.003 · 1.003±0.06 g/cm3(Predicted)
- CAS DataBase Reference
- 1681 · 1681-17-0(CAS DataBase Reference)
- FDA UNII
- 4 Q44E9MB5R · 4Q44E9MB5R
- EPA Substance Registry System
- 4 · 4-Acetyl-4-methylheptanedinitrile (1681-17-0)
- Risk Statements
- 20 · 20/21/22
- Safety Statements
- 22 · 22-36/37
- RIDADR
- 3276 · 3276
- HazardClass
- 6.1 · 6.1
- PackingGroup
- III
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- ridadr
- 3276
- risk_code
- 20/21/22
- safety_code
- 22-36/37
- hazard_class
- 6.1
- packing_group
- III
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers11 total
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
天成化工(江苏)有限公司0512-66387919 18662433356 · [email protected]
成都零六生物科技有限公司400-1166-196 13458535857 · [email protected]
上海创焰化学科技有限公司021-11111111 11111111111 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
山东小野化学股份有限公司0539-6362799 20）
厦门盈融达化工有限公司+86-0592-6210733 · [email protected]
XIAMEN AMITY INDUSTRY AND TRADE CO., LTD.+8618950047208 · [email protected]
Alchem Pharmtech,Inc.8485655694 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
Hefei TNJ Chemical Industry Co.,Ltd.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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