Basic information
- CAS
35845-67-1- Standard SMILES
CC(C)(C)C#CC(=O)C#CC(C)(C)C- InChIKey
KMTSPKJHYJTHDH-UHFFFAOYSA-N- Molecular formula
- C13H18O
- Average molar mass
- 190.28 g/mol
- Monoisotopic mass
- 190.13576519
Names & identifiers
- Preferred name
- 2,2,8,8-Tetramethylnona-3,6-diyn-5-one
- IUPAC
- 2,2,8,8-tetramethylnona-3,6-diyn-5-one
- English name
- 1,5-Di-tert-butyl-1,4-pentadiyn-3-one
- Molecular formula
- C13H18O
- Molecular weight
- 190.28
Names & synonyms
2,2,8,8-tetramethylnona-3,6-diyn-5-one35845-67-11,5-Di-tert-butyl-1,4-pentadiyn-3-one3,6-Nonadien-5-one, 2,2,8,8-tetramethyl-F0400-0011SCHEMBL7591611DTXSID60336635AKOS002211298CS-0272382EU-0039230ST501334772,2,8,8-tetramethyl-nona-3,6-diyn-5-one
Show more names
DINEOPENTYLIDYNEACETONE2,2,8,8-TETRAMETHYL-3,6-NONADIYN-5-ONE2,2,8,8-Tetramethyl-3,6-nonadiyne-5-one
EN300-68991VU0091127-22,2,8,8-Tetramethyl-3,6-nonadiyn-5-one #3,6-Nonadiyn-5-one, 2,2,8,8-tetramethyl-SR-01000443116SR-01000443116-1
Database identifiers
- CAS
35845-67-1- PubChem CID
- 535094
- DTXSID
DTXSID60336635- Nikkaji
- J142.128J
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 310
Physicochemical properties
- Melting point
- 63 °C · 63 °C
- Boiling point
- 258 · 258.0±23.0 °C(Predicted)
- Density
- 0.919 · 0.919±0.06 g/cm3(Predicted)
- CAS DataBase Reference
- 35845 · 35845-67-1
Chemistry & industry
Suppliers2 total
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
Related reactions
8 records
Compound notes
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