Chemical Properties of 7-acetyl-9-(2,3-dihydroxybutyryl) retronecine

InChI

InChI=1S/C14H21NO6/c1-8(16)13(18)14(19)20-7-10-3-5-15-6-4-11(12(10)15)21-9(2)17/h3,8,11-13,16,18H,4-7H2,1-2H3/t8?,11-,12?,13?/m0/s1

InChI Key

NSVBJEHUKQDBMA-UASQIEKGSA-N

Formula

C14H21NO6

SMILES

CC(=O)OC1CCN2CC=C(COC(=O)C(O)C(C)O)C12

Molecular Weight¹

299.32

• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
logPoct/wat	-0.783		Crippen Calculated Property
McVol	218.700	ml/mol	McGowan Calculated Property
Inp	[2092.00; 2092.00]
Inp	2092.00		NIST
Inp	2092.00		NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Similar Compounds

Find more compounds similar to 7-acetyl-9-(2,3-dihydroxybutyryl) retronecine.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
These property values are available through the Cheméo API. A free account gives you an access key.