Showing Compound Lactaldehyde (FDB023101)

Record Information

Version

1.0

Creation date

2011-09-21 00:24:41 UTC

Update date

2015-07-21 06:57:31 UTC

Primary ID

FDB023101

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Lactaldehyde

Description

Lactaldehyde, also known as 2-hydroxypropanal, belongs to the class of organic compounds known as alpha-hydroxyaldehydes. These are organic compounds containing an aldehyde substituted with a hydroxyl group on the adjacent carbon. Lactaldehyde is an extremely weak basic (essentially neutral) compound (based on its pKa). Lactaldehyde exists in all living species, ranging from bacteria to humans.

CAS Number

598-35-6

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
L-2-Hydroxypropionaldehyde	ChEBI
L-Lactaldehyde	ChEBI
(+-)-2-Hydroxypropanal	HMDB
(2S)-2-Hydroxypropanal	HMDB
(S)-Lactaldehyde	HMDB
2-Hydroxypropanal	HMDB
2-Hydroxypropionaldehyde	HMDB
alpha-Hydroxypropionaldehyde	HMDB
Hydroxypropionaldehyde	HMDB
(2S)-2-hydroxypropanal	hmdb
(S)-lactaldehyde	hmdb
Alpha-hydroxypropionaldehyde	hmdb
L-lactaldehyde	hmdb
lactaldehyde	hmdb

Predicted Properties

Property	Value	Source
Water Solubility	658 g/L	ALOGPS
logP	-1	ALOGPS
logP	-0.63	ChemAxon
logS	0.95	ALOGPS
pKa (Strongest Acidic)	14.01	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	17.91 m³·mol⁻¹	ChemAxon
Polarizability	7.16 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C3H6O2

IUPAC name

(2S)-2-hydroxypropanal

InChI Identifier

InChI=1S/C3H6O2/c1-3(5)2-4/h2-3,5H,1H3/t3-/m0/s1

InChI Key

BSABBBMNWQWLLU-VKHMYHEASA-N

Isomeric SMILES

C[C@H](O)C=O

Average Molecular Weight

74.0785

Monoisotopic Molecular Weight

74.036779436

Classification

Description

Belongs to the class of organic compounds known as alpha-hydroxyaldehydes. These are organic compounds containing an aldehyde substituted with a hydroxyl group on the adjacent carbon.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alpha-hydroxyaldehydes

Alternative Parents

Substituents

Alpha-hydroxyaldehyde
Secondary alcohol
Organic oxide
Hydrocarbon derivative
Short-chain aldehyde
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

lactaldehyde (CHEBI:18041 )

Ontology

Disposition

Biological location:

Subcellular:

Mitochondria

Source:

Endogenous

Role

Industrial application:

Pharmaceutical industry:

Pharmaceutical

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Solid
Physical Description	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Lactaldehyde, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-056v-9000000000-fe4416498788a968e467	Spectrum
Predicted GC-MS	Lactaldehyde, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00fr-9300000000-12b08b93303d8cbf5c3a	Spectrum
Predicted GC-MS	Lactaldehyde, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-9000000000-1aa2338222aff31e5e0f	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-056r-9000000000-c450e557b2fe7c5dc5a1	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a6r-9000000000-dceca37df952939d1084	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-9000000000-cd6930d73efb436bc0ff	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9000000000-97d1b594dd3b1d9b08b8	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-90fa8913085480b29a8a	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-05fr-9000000000-518c4b32efb3532122ea	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05fr-9000000000-90bd5b8f63ecfac6a42a	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-23a60e5f52ca732e0f56	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-9000000000-feb30b99fe1a3132abb8	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4j-9000000000-f5b28df550bdfcf22cc7	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052s-9000000000-db6ce3d247485bf9581b	2021-09-25	View Spectrum