5-Hydroxypentanal

C5H10O2CAS 4221-03-8102.13 g/mol

Open in Covalent MOL file
HOO
AlcoholAldehyde

Properties

Molecular formula
C5H10O2
Molar mass
102.13 g/mol
Exact mass
102.0681 Da
logP
0.35Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
4

Hazards

Warning
Irritant (GHS07)

Aggregated from 39 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
4221-03-8
SMILES
C(CCO)CC=O
InChIKey
CNRGMQRNYAIBTN-UHFFFAOYSA-N
InChI
InChI=1S/C5H10O2/c6-4-2-1-3-5-7/h4,7H,1-3,5H2
Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 9.78 (t, J = 1.4 Hz, 1H), 3.62 (t, J = 7.0 Hz, 2H), 2.46 (td, J = 7.0, 1.4 Hz, 2H), 2.00 (br s, 1H), 1.63 (quint, J = 7.0 Hz, 2H), 1.52 (quint, J = 7.0 Hz, 2H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 202.9, 62.7, 43.9, 32.7, 18.5.
[M + H]+
[M + H]+ Calcd for C5H11O2 103.0754
[M + Na]+
[M + Na]+ Calcd for C5H10NaO2 125.0573
[M − H]−
[M − H]− Calcd for C5H9O2 101.0608
Elemental analysis
Anal. Calcd for C5H10O2: C, 58.80; H, 9.87.

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Names and synonyms

4 names
  • Pentanal, 5-hydroxy-
  • 5-Hydroxyvaleraldehyde
  • 5-Hydroxy-pentanal
  • 5-Hydroxypentanal/tetrahydro-2H-pyran-2-ol

Reactions

Work with 5-Hydroxypentanal

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Hexanedial1072-21-565 % similar Reuterin2134-29-463 % similar Glutaraldehyde111-30-856 % similar Hexanal66-25-148 % similar 5-Hexen-1-ol821-41-048 % similar 1,4-Butanediol110-63-447 % similar Polytetrahydrofuran25190-06-147 % similar Tridecanal10486-19-846 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Ethyl propionate105-37-3 5-Hydroxy-2-pentanone1071-73-4 Isopropyl acetate108-21-4 Valeric acid109-52-4 Propyl acetate109-60-4 Ethylene glycol monoallyl ether111-45-5 4-Methyl-1,3-dioxane1120-97-4 3-Hydroxy-3-methyl-2-butanone115-22-0

Elsewhere

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