4-Hydroxybutanal

HCID 93093CAS 25714-71-0

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Basic information

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 properties

XLogP: -0.7
Topological polar surface area: 37.3 Å²
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

GHS classification

GHS Classification · 4 items

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.