Dihydrocoumarin

C9H8O2CAS 119-84-6148.16 g/mol

Open in Covalent MOL file
OO
EsterLactone

Properties

Molecular formula
C9H8O2
Molar mass
148.16 g/mol
Exact mass
148.0524 Da
Density
1.169 g/mL (at 18 °C)
Melting point
25 °C
Boiling point
272 °C
Flash point
130 °C
Water solubility
3 g/L (37 °C)
logP
1.54Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
0

Hazards

Warning
Irritant (GHS07)

Aggregated from 1,702 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P270, P272, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, P501

Identifiers

CAS number
119-84-6
SMILES
O=C1CCc2ccccc2O1
InChIKey
VMUXSMXIQBNMGZ-UHFFFAOYSA-N
InChI
InChI=1S/C9H8O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-4H,5-6H2
Characterization data

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

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.25 (m, J = 7.7, 1.6 Hz, 1H), 7.22 (m, J = 7.7, 1.6 Hz, 1H), 7.17 (m, J = 7.7, 1.6 Hz, 1H), 7.05 (dd, J = 7.7, 1.6 Hz, 1H), 3.21 (t, J = 7.0 Hz, 2H), 2.93 (t, J = 7.0 Hz, 2H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 169.3, 150.0, 137.2, 128.7, 126.5, 125.6, 121.4, 26.1, 21.5.
[M + H]+
[M + H]+ Calcd for C9H9O2 149.0597
[M + Na]+
[M + Na]+ Calcd for C9H8NaO2 171.0417
[M − H]−
[M − H]− Calcd for C9H7O2 147.0452
Elemental analysis
Anal. Calcd for C9H8O2: C, 72.96; H, 5.44.

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

13 names · show all
  • 2H-1-Benzopyran-2-one, 3,4-dihydro-
  • Hydrocoumarin
  • 3,4-Dihydro-2H-1-benzopyran-2-one
  • Hydrocinnamic acid, o-hydroxy-, δ-lactone
  • 2-Chromanone
  • Melilotin (coumarin)
  • Melilotol
  • 3,4-Dihydrocoumarin
  • Melilotin
  • 3,4-Dihydro-1H-benzopyran-2-one
  • D 1223
  • DHC
  • 3,4-Dihydrochromen-2-one

Work with Dihydrocoumarin

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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2(3H)-Benzofuranone553-86-664 % similar Diphenyl succinate621-14-750 % similar Methyl 3-(2-bromophenyl)propanoate66191-86-450 % similar 3-(2-Methoxyphenyl)propionic acid6342-77-449 % similar 5,6,8,9-Tetrahydro-7H-benzo(7)annulen-7-one37949-03-448 % similar 3-(2-Bromo-phenyl)-propionic acid ethyl ester135613-33-147 % similar alpha-Naphthyl butyrate3121-70-847 % similar Chromane-2-carboxylic acid51939-71-045 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Vinylbenzoic acid1075-49-6 5-Methoxybenzofuran13391-28-1 (E)-Cinnamic acid140-10-3 3,4-Dihydro-1H-2-benzopyran-4-one20924-56-5 4-Acetylbenzaldehyde3457-45-2 5-Hydroxy-1-indanone3470-49-3 4-Hydroxyindan-1-one40731-98-4 3-Isochromanone4385-35-7

Elsewhere

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