(2R,3R)-1,2,3-Butanetriol (CED0067864)

Record Information

Version

1.0

Creation Date

2016-05-26 00:41:58 UTC

Update Date

2026-08-22 15:31:02 UTC

Accession Number

CHEM028788

Identification

Common Name

(2R*,3R*)-1,2,3-Butanetriol

Class

Small Molecule

Description

(2R*,3R*)-1,2,3-Butanetriol is an organic compound with the chemical formula C4H10O3 and an average molecular weight of 106.12 g/mol. (2R*,3R*)-1,2,3-Butanetriol belongs to the alcohols and polyols, a subclass of organooxygen compounds within the organic compounds. This substance is found in or released from eight recorded sources. Within the category of electrical and electronic equipment, it is associated with antennas, communication cables or conductors, fixed capacitors and their manufacture, magnets, and electrically stimulated smoking devices. In the context of household cleaning and consumer products, the compound is linked to bleaching agents and tobacco smoke filters. Additionally, it is identified in food, food processing and cookware, specifically appearing in fermentation processes for beer.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,2,3-Trihydroxybutane	ChEBI

Chemical Formula

C₄H₁₀O₃

Average Molecular Mass

106.120 g/mol

Monoisotopic Mass

106.063 g/mol

CAS Registry Number

4435-50-1

IUPAC Name

butane-1,2,3-triol

Traditional Name

1,2,3-trihydroxybutane

SMILES

CC(O)C(O)CO

InChI Identifier

InChI=1S/C4H10O3/c1-3(6)4(7)2-5/h3-7H,2H2,1H3

InChI Key

YAXKTBLXMTYWDQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Secondary alcohols

Alternative Parents

Substituents

Secondary alcohol
Polyol
Hydrocarbon derivative
Primary alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	996 g/L	ALOGPS
logP	-1.8	ALOGPS
logP	-1.4	ChemAxon
logS	0.97	ALOGPS
pKa (Strongest Acidic)	13.38	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	60.69 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	24.93 m³·mol⁻¹	ChemAxon
Polarizability	10.79 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-03dj-9000000000-f6f2611d53458c61a821	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-0a4i-8493000000-b81df2f754e6ba436d12	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4r-9700000000-585cca6fb7e31b62ca82	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-059i-9200000000-74e73affb49cd6162cbc	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-9000000000-85f13675c670629aca9a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-5900000000-2e04d85f7c0bf06e17ce	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4r-9200000000-aa77da025ce922d0bdf8	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0ab9-9000000000-f9c844e67080be91f875	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00dj-9000000000-ff3d4e5d1a5d97d2f9dd	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-9000000000-eaa45f38a9404861ae39	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0005-9000000000-921fa2e7aa122efadec0	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-6900000000-c0f81961a383e40d1b6e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-9000000000-05398898420700a2af96	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-052f-9000000000-ced5a76aeed567d02aa4	Not Available	View Spectrum
1D NMR	¹H NMR Spectrum (1D, D₂O, predicted)	Not Available	Not Available	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, D₂O, predicted)	Not Available	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
6162.0	Log mg/kg	[3500:11000]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
506	Antennas	Electrical & Electronic Equipment	Not Available
510	Communication Cables Or Conductors	Electrical & Electronic Equipment	Not Available
518	Electrically Stimulated Smoking Devices	Electrical & Electronic Equipment	Not Available
521	Fixed Capacitors And Their Manufacture	Electrical & Electronic Equipment	Not Available
527	Magnets	Electrical & Electronic Equipment	Not Available
544	Fermentation Processes For Beer	Food, food processing & cookware	Not Available
555	Bleaching Agents	Household cleaning & consumer products	Not Available
569	Tobacco Smoke Filters	Household cleaning & consumer products	Not Available
581	Paper Making Machines	Industrial manufacturing & chemical processing	Not Available
606	Plant Growth Regulators	Agriculture & land management	Not Available
609	Aftershave	Personal care & cosmetics	Not Available
610	Aftersun Products	Personal care & cosmetics	Not Available
619	Manicure Pedicure	Personal care & cosmetics	Not Available
631	Anthraquinone Dyes	Textiles, leather & furnishings	Not Available
635	Buttons	Textiles, leather & furnishings	Not Available
639	Degreasing Leather	Textiles, leather & furnishings	Not Available
640	Embroidering And Tufting	Textiles, leather & furnishings	Not Available
642	Footwear	Textiles, leather & furnishings	Not Available
647	Multicolour Dyeing	Textiles, leather & furnishings	Not Available
657	Surface Finishing Of Leather	Textiles, leather & furnishings	Not Available
658	Touch Fasteners	Textiles, leather & furnishings	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Taste receptor type 2 member 39	P59534	Humans	Predicted (SEA)	99.0242
Click to view 3D structure	Taste receptor type 2 member 5	Q9NYW4	Humans	Predicted (SEA)	99.0242
Click to view 3D structure	Excitatory amino acid transporter 3	P51907	Rattus norvegicus	Predicted (SEA)	2.64687
Click to view 3D structure	Asc-type amino acid transporter 1	P63116	Rat	Predicted (SEA)	10.5875
Click to view 3D structure	Programmed cell death 1 ligand 2	Q9WUL5	Mus musculus	Predicted (SEA)	24.289
Click to view 3D structure	Programmed cell death 1 ligand 2	Q9BQ51	Humans	Predicted (SEA)	24.289
Click to view 3D structure	Maltase-glucoamylase	O43451	Humans	Predicted (SEA)	54.2609
Click to view 3D structure	Lysosomal alpha-glucosidase	Q6P7A9	Rattus norvegicus	Predicted (SEA)	21.4864
Click to view 3D structure	Neuraminidase	B4URF0	Influenza A virus	Predicted (SEA)	710.763
Click to view 3D structure	Sodium- and chloride-dependent creatine transporter 1	P28570	Rattus norvegicus	Predicted (SEA)	22.4206
Click to view 3D structure	Sucrase-isomaltase, intestinal	P23739	Rattus norvegicus	Predicted (SEA)	36.7448
Click to view 3D structure	Hemagglutinin-neuraminidase	Q06992	Human parainfluenza virus 1	Predicted (SEA)	11.2881
Click to view 3D structure	Taste receptor type 2 member 50	P59544	Humans	Predicted (SEA)	99.0242
Click to view 3D structure	Taste receptor type 2 member 45	P59539	Humans	Predicted (SEA)	99.0242
Click to view 3D structure	Taste receptor type 2 member 42	Q7RTR8	Humans	Predicted (SEA)	99.0242
Click to view 3D structure	Taste receptor type 2 member 41	P59536	Humans	Predicted (SEA)	99.0242
Click to view 3D structure	Taste receptor type 2 member 7	Q9NYW3	Humans	Predicted (SEA)	99.0242
Click to view 3D structure	Taste receptor type 2 member 30	P59541	Humans	Predicted (SEA)	99.0242
Click to view 3D structure	Taste receptor type 2 member 60	P59551	Humans	Predicted (SEA)	99.0242
Click to view 3D structure	Taste receptor type 2 member 19	P59542	Humans	Predicted (SEA)	99.0242
Click to view 3D structure	Taste receptor type 2 member 20	P59543	Humans	Predicted (SEA)	99.0242
Click to view 3D structure	Taste receptor type 2 member 1	Q9NYW7	Humans	Predicted (SEA)	99.0242
Click to view 3D structure	Taste receptor type 2 member 40	P59535	Humans	Predicted (SEA)	99.0242
Click to view 3D structure	Taste receptor type 2 member 3	Q9NYW6	Humans	Predicted (SEA)	99.0242
Click to view 3D structure	Taste receptor type 2 member 13	Q9NYV9	Humans	Predicted (SEA)	99.0242