4-Hydroxybutanal
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Basic information
- CAS
25714-71-0- Standard SMILES
O=CCCCO- InChIKey
PIAOXUVIBAKVSP-UHFFFAOYSA-N- Molecular formula
- C4H8O2
- Average molar mass
- 88.11 g/mol
- Monoisotopic mass
- 88.0524295
Overview
metabolite of 5-fluorouracil; structure in first source
Names & identifiers
- Preferred name
- 4-Hydroxybutanal
- IUPAC
- 4-hydroxybutanal
- English name
- 4-hydroxybutanal
- Molecular formula
- C4H8O2
- Molecular weight
- 88.11
Names & synonyms
4-hydroxybutanal25714-71-04-HydroxybutyraldehydeButanal, 4-hydroxy-8T59P1Q6NODTXSID1067128RefChem:99298DTXCID0037368247-205-3MFCD00082183EINECS 247-205-34-hydroxy-butanal
Show more names
4-Hydroxybutana4-hydroxybutanal Basic information4-Hydroxybutanal and 2-Hydroxytetrahydrofuran4-Hydroxybutanal and 2-Hydroxytetrahydrofuran (Equilibrium Mixture)
Aspirin Impurity 27gamma-hydroxybutyraldehydegamma-hydroxy butyraldehydeUNII-8T59P1Q6NOSCHEMBL58605SCHEMBL58606SCHEMBL462681orb3175547
Database identifiers
- CAS
25714-71-0- PubChem CID
- 93093
- DTXSID
DTXSID1067128- UNII
- 8T59P1Q6NO
- EC Number
- 247-205-3
- Nikkaji
- J287.307I
Properties
Computed structural propertiesFilling in
- XLogP
- -0.7
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 6
- Formal charge
- 0
- Complexity
- 34.5
Physicochemical properties
- Boiling point
- 103.07 °C · 103.07°C (rough estimate)
- Density
- 1.0808 · 1.0808
- refractive index
- 1.4384 · 1.4384
- storage temp.
- Refrigerator
- solubility
- Chloroform (Sparingly), Ethyl Acetate (Slightly)
- form
- Oil
- pka
- 14.89 · 14.89±0.10(Predicted)
- color
- Colourless
- Stability
- Hygroscopic
- FDA UNII
- 8 T59P1Q6NO · 8T59P1Q6NO
- EPA Substance Registry System
- 4 · Butanal, 4-hydroxy- (25714-71-0)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338
- TSCA
- TSCA listed
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
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Safety data
- tsca
- TSCA listed
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P280-P301+P312-P302+P352-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationButanal, 4-hydroxy-: ACTIVE
Applications
Uses4-Hydroxybutanal is used in preparation of deoxykeoses and acetonides. 4-Hydroxybutanal is also a metabolite of Tegafur , a prodrug used for various cancer chemotherapies.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
16 records
Compound notes
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