Basic information
- CAS
5333-87-9- Standard SMILES
C#CC(O)(C(C)C)C(C)C- InChIKey
DIFXCBNNWBBNCA-UHFFFAOYSA-N- Molecular formula
- C9H16O
- Average molar mass
- 140.22 g/mol
- Monoisotopic mass
- 140.12011513
Names & identifiers
- Preferred name
- 3-Isopropyl-4-methyl-1-pentyn-3-ol
- IUPAC
- 4-methyl-3-propan-2-ylpent-1-yn-3-ol
- English name
- 3-Isopropyl-4-methyl-1-pentyn-3-ol
- Molecular formula
- C9H16O
- Molecular weight
- 140.22
Names & synonyms
3-Isopropyl-4-methyl-1-pentyn-3-ol5333-87-9DTXSID20277439RefChem:94494DTXCID70228597DIFXCBNNWBBNCA-UHFFFAOYSA-N4-methyl-3-propan-2-ylpent-1-yn-3-olMFCD000416033-isopropyl-4-methylpent-1-yn-3-olNSC23554-methyl-3-(propan-2-yl)pent-1-yn-3-olSCHEMBL234858
Show more names
ETHYNYL DIISOPROPYL CARBINOL3-Isopropyl-4-methyl-1-penty-3-ol4-methyl-3-propan-2-yl-pent-1-yn-3-ol3-Isopropyl-4-methyl-1-pentyn-3-ol, 98+%1-Pentyn-3-ol, 4-methyl-3-(1-methylethyl)-
NSC 2355NSC-2355NSC71444NSC 71444NSC-714443-isopropyl-4-methyl-pent-1-yn-3-ol4-methyl-3-(1-methylethyl)-pent-1-yn-3-ol
Database identifiers
- CAS
5333-87-9- PubChem CID
- 220090
- DTXSID
DTXSID20277439- Nikkaji
- J2.191.643I
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 3
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 139
Physicochemical properties
- Boiling point
- 165 °C · 165°C 45mm
- Density
- 0 · 0,872 g/cm3
- pka
- 13.07 · 13.07±0.29(Predicted)
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36/37/39
Safety & regulation
Safety data
- risk_code
- 36/37/38
- safety_code
- 26-36/37/39
Chemistry & industry
Suppliers1 total
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
Related reactions
11 records
Compound notes
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