Diethylethanolamine
Properties
- Molecular formula
- C6H15NO
- Molar mass
- 117.19 g/mol
- Exact mass
- 117.1154 Da
- Density
- 0.8921 g/mL (at 20 °C)
- Melting point
- −70 °C
- Boiling point
- 163 °C
- Critical temperature
- 342.9 °C (616.0 K)ChemSep
- Critical pressure
- 26.5 barChemSep
- Acentric factor
- 0.513ChemSep
- Enthalpy of formation (gas)
- −257.50 kJ/molChemSep
- pKa
- 9.87 (conjugate acid, 20 °C)
- Flash point
- 51.7 °C (closed cup)
- Water solubility
- miscible
- logP
- 0.32Crippen estimate
- Polar surface area
- 23.5 Ų
- H-bond donors / acceptors
- 1 / 2
- Rotatable bonds
- 4
Hazards
Danger
- H226 Flammable liquid and vaporFlammable liquids
- H302 Harmful if swallowedAcute toxicity, oral
- H312 Harmful in contact with skinAcute toxicity, dermal
- H314 Causes severe skin burns and eye damageSkin corrosion/irritation
- H332 Harmful if inhaledAcute toxicity, inhalation
Harmonised EU classification (CLP Annex VI, index 603-048-00-6), via PubChem.
Precautionary statements
P210, P233, P240, P241, P242, P243, P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P370+P378, P403+P235, P405, P501
Identifiers
CAS number
100-37-8SMILES
CCN(CC)CCOInChIKey
BFSVOASYOCHEOV-UHFFFAOYSA-NInChI
InChI=1S/C6H15NO/c1-3-7(4-2)5-6-8/h8H,3-6H2,1-2H3Characterization data
Calculated from the structure, in the form journals print them.
¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 3.79 (t, J = 7.0 Hz, 2H), 2.81 (t, J = 7.0 Hz, 2H), 2.45 (q, J = 7.0 Hz, 4H), 2.00 (br s, 1H), 1.03 (t, J = 7.0 Hz, 6H).¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 62.7, 59.0, 48.9, 13.7.[M + H]+
[M + H]+ Calcd for C6H16NO 118.1226[M + Na]+
[M + Na]+ Calcd for C6H15NNaO 140.1046[M − H]−
[M − H]− Calcd for C6H14NO 116.1081Elemental analysis
Anal. Calcd for C6H15NO: C, 61.49; H, 12.90; N, 11.95.Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
25 names · show all
- Ethanol, 2-(diethylamino)-
- 2-(Diethylamino)ethanol
- (Diethylamino)ethanol
- 2-Hydroxytriethylamine
- N,N-Diethylethanolamine
- Diethyl(β-hydroxyethyl)amine
- DEAE
- β-(Diethylamino)ethanol
- 2-(N,N-Diethylamino)ethanol
- N,N-Diethyl-2-aminoethanol
- 2-(Diethylamino)ethyl alcohol
- Pennad 150
- N,N-Diethyl(2-hydroxyethyl)amine
- N,N-Diethylmonoethanolamine
- (2-Hydroxyethyl)diethylamine
- Diethylmonoethanolamine
- N-(2-Hydroxyethyl)diethylamine
- MKS
- DEEA
- NSC 8759
- A 22
- A 22 (Amine)
- 2-(N,N-Diethyl)ethanolamine
- Diethyl(2-hydroxyethyl)amine
- Amino alcohol 2A
Work with Diethylethanolamine
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
Stereoisomers, salts and isotopologues
The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.
Similar compounds
N-Ethyldiethanolamine139-87-788 % similar
3-(Diethylamino)-1-propanol622-93-570 % similar
Triethanolamine102-71-659 % similar
N,N,N′,N′-Tetraethylethylenediamine150-77-659 % similar
Diethylaminoethoxyethanol140-82-958 % similar
1-Aziridineethanol1072-52-256 % similar
1,4-Piperazinediethanol122-96-356 % similar
N,N,N′,N′-Tetrakis(2-hydroxyethyl)ethylenediamine140-07-856 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.