2,2-Diethylpropanedioic acid
Properties
- Molecular formula
- C7H12O4
- Molar mass
- 160.17 g/mol
- Exact mass
- 160.0736 Da
- Melting point
- 127 °C (decomposes)
- Boiling point
- 115–120 °C
- logP
- 0.96Crippen estimate
- Polar surface area
- 74.6 Ų
- H-bond donors / acceptors
- 2 / 2
- Rotatable bonds
- 4
Hazards
Warning
- H315 Causes skin irritation100% of notifiers
- H319 Causes serious eye irritation97.4% of notifiers
- H335 May cause respiratory irritation100% of notifiers
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
510-20-3SMILES
CCC(CC)(C(=O)O)C(=O)OInChIKey
LTMRRSWNXVJMBA-UHFFFAOYSA-NInChI
InChI=1S/C7H12O4/c1-3-7(4-2,5(8)9)6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
7 names
- Malonic acid, diethyl-
- Propanedioic acid, 2,2-diethyl-
- Propanedioic acid, diethyl-
- 3,3-Pentanedicarboxylic acid
- Diethylmalonic acid
- 2,2-Diethylmalonic acid
- NSC 1986
Work with 2,2-Diethylpropanedioic acid
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
2,2-Difluorobutyric acid2366-62-363 % similar
Dipropylmalonic acid1636-27-758 % similar
2,2-Dimethylbutanoic acid595-37-958 % similar
1,1-Cyclopropanedicarboxylic acid598-10-757 % similar
2,2-Bis(hydroxymethyl)butanoic acid10097-02-654 % similar
(±)-2-Hydroxy-2-methylbutyric acid3739-30-854 % similar
1,1-Cyclobutanedicarboxylic acid5445-51-252 % similar
D-Isovaline3059-97-052 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.