Basic information
- CAS
2004-67-3- Standard SMILES
C=C(C)CC(C)O- InChIKey
KPHPTSMXBAVNPX-UHFFFAOYSA-N- Molecular formula
- C6H12O
- Average molar mass
- 100.16 g/mol
- Monoisotopic mass
- 100.088815
Names & identifiers
- Preferred name
- 4-Penten-2-ol, 4-methyl-
- IUPAC
- 4-methylpent-4-en-2-ol
- English name
- 4-METHYL-4-PENTEN-2-OL
- Molecular formula
- C6H12O
- Molecular weight
- 100.16
Names & synonyms
4-Penten-2-ol, 4-methyl-RefChem:5262344-Methyl-4-penten-2-ol4-Methylpent-4-en-2-ol2004-67-3AI3-14509EINECS 217-907-44-Penten-2-ol,4-methyl-SCHEMBL122748SCHEMBL647339SCHEMBL709391SCHEMBL1759560
Show more names
SCHEMBL7609915SCHEMBL27983641DTXSID00870922AKOS006273509DB-045070NS00045019EN300-1868404
Database identifiers
- CAS
2004-67-3- PubChem CID
- 102730
- DTXSID
DTXSID00870922- EC Number
- 217-907-4
- Nikkaji
- J199.815C
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 66.6
Physicochemical properties
- Melting point
- 22.55 °C · 22.55°C (estimate)
- Boiling point
- 152.63 °C · 152.63°C (estimate)
- Density
- 0.8489 · 0.8489 (estimate)
- refractive index
- 1.4269 · 1.4269 (estimate)
- solubility
- Acetone, Dichloromethane, Tetrahydrofurane
- form
- Oil
- pka
- 14.99 · 14.99±0.20(Predicted)
- color
- Colourless
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory InformationChemical: 4-Penten-2-ol, 4-methyl-
Chemistry & industry
Applications
Uses4-Methyl-4-penten-2-ol is an intermediate in the synthesis of 4-Chloro-2-methyl-1-pentene which is the derivative of 3-Chloro-2-methyl-1-propene (C368130), which has been used in the synthesis of 2-S-substituted pyrimidines as antimetabolites of nucleic acid precursors for cancer therapy.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers5 total
武汉易泰科技有限公司上海分公司18930552037 · [email protected]
Hangzhou Sage Chemical Co., Ltd.+86057186818502 13588463833 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
陕西缔都医药化工有限公司029-029-81120477 17792793610 · [email protected]
佰美济华（河南）医药科技有限公司0371-88900765 18037465274 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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