Showing Compound L-lactaldehyde (FDB030968)

Record Information

Version

1.0

Creation date

2015-05-07 20:39:07 UTC

Update date

2019-11-26 03:22:00 UTC

Primary ID

FDB030968

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

L-lactaldehyde

Description

L-lactaldehyde, also known as 2-hydroxypropanal, is a member of the class of compounds known as alpha-hydroxyaldehydes. Alpha-hydroxyaldehydes are organic compounds containing an aldehyde substituted with a hydroxyl group on the adjacent carbon. L-lactaldehyde is soluble (in water) and a very weakly acidic compound (based on its pKa). L-lactaldehyde can be found in a number of food items such as redcurrant, persimmon, hyacinth bean, and celery leaves, which makes L-lactaldehyde a potential biomarker for the consumption of these food products. Lactaldehyde exists in several forms: in open-chain form and as cyclic hemiacetal; in solution and in crystal forms; as monomer and as dimer. In crystal form, three conformers occur as hemiacetal dimers with a 1,4-dioxane ring skeleton: In equilibrium solution, negligibly small amounts of the monomer and at least one five-membered ring dimer exist .

CAS Number

598-35-6

Structure

MOL SDF PDB SMILES InChI

Synonyms

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	7.18 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

2-hydroxypropanal

InChI Identifier

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

InChI Key

BSABBBMNWQWLLU-UHFFFAOYSA-N

Isomeric SMILES

CC(O)C=O

Average Molecular Weight

74.079

Monoisotopic Molecular Weight

74.036779433

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

propanals (CHEBI:18419 )
DL-lactaldehyde (LACTALD )

Ontology

No ontology term

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	L-lactaldehyde, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-004j-9000000000-2381c2b8397332bbe4bf	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-9000000000-1aa2338222aff31e5e0f	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-056r-9000000000-c450e557b2fe7c5dc5a1	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a6r-9000000000-dceca37df952939d1084	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-9000000000-cd6930d73efb436bc0ff	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9000000000-97d1b594dd3b1d9b08b8	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-90fa8913085480b29a8a	2015-05-27	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

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Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound L-lactaldehyde (FDB030968)

Structure for FDB030968 (L-lactaldehyde)