Propanoic acid, 2-hydroxy-2-methyl-, methyl este (CED0186767)

Record Information

Version

1.0

Creation Date

2016-05-19 03:30:01 UTC

Update Date

2026-08-22 20:05:35 UTC

Accession Number

CHEM010915

Identification

Common Name

Propanoic acid, 2-hydroxy-2-methyl-, methyl este

Class

Small Molecule

Description

Propanoic acid, 2-hydroxy-2-methyl-, methyl este is an organic compound with the chemical formula C5H10O3 and an average molecular weight of 118.13 g/mol. Propanoic acid, 2-hydroxy-2-methyl-, methyl este belongs to the alcohols and polyols, a subclass of organooxygen compounds within the organic compounds. This compound is associated with three recorded sources. It has been found in or released from building and construction materials, specifically ladders, as well as electrical and electronic equipment, including antennas and thin magnetic films.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Methyl 2-hydroxyisobutyric acid	Generator
Methyl alpha-hydroxyisobutyrate	MeSH
Methyl 2-hydroxy-2-methylpropanoic acid	Generator

Chemical Formula

C₅H₁₀O₃

Average Molecular Mass

118.132 g/mol

Monoisotopic Mass

118.063 g/mol

CAS Registry Number

2110-78-3

IUPAC Name

methyl 2-hydroxy-2-methylpropanoate

Traditional Name

methyl 2-hydroxy-2-methylpropanoate

SMILES

COC(=O)C(C)(C)O

InChI Identifier

InChI=1S/C5H10O3/c1-5(2,7)4(6)8-3/h7H,1-3H3

InChI Key

XYVQFUJDGOBPQI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Tertiary alcohols

Alternative Parents

Substituents

Methyl ester
Tertiary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxide
Hydrocarbon derivative
Carbonyl group
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	161 g/L	ALOGPS
logP	0.18	ALOGPS
logP	0.11	ChemAxon
logS	0.14	ALOGPS
pKa (Strongest Acidic)	12.85	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	28.32 m³·mol⁻¹	ChemAxon
Polarizability	11.95 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 LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-1900000000-8d8dc39971b6c7813894	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0aor-9700000000-15720207ef5bc81b8bb6	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9000000000-4e2707de703608d417fb	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-0900000000-7014a73ca1dd2eeebcd7	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-2900000000-44f6e0d17abb75db7281	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-9000000000-e43e3381fae2f34d9449	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
3409.0	Log mg/kg	[1900:6100]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
498	Ladders	Building & Construction	Not Available
506	Antennas	Electrical & Electronic Equipment	Not Available
538	Thin Magnetic Films	Electrical & Electronic Equipment	Not Available
634	Buckles	Textiles, leather & furnishings	Not Available
650	Purses Luggage Hand Bags	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	Glyceraldehyde-3-phosphate dehydrogenase	P46406	Oryctolagus cuniculus	Predicted (SEA)	0.233548
Click to view 3D structure	Inward rectifier potassium channel 2	P35561	Mus musculus	Predicted (SEA)	327.901
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	2997.04
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	1971.53
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	3853.54
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	3182.4
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	3419.06
Click to view 3D structure	Cytochrome P450 2C23	P24470	Rattus norvegicus	Predicted (SEA)	14.6357
Click to view 3D structure	Nuclear factor erythroid 2-related factor 2	Q16236	Humans	Predicted (SEA)	239.931
Click to view 3D structure	Cathepsin G	P08311	Humans	Predicted (SEA)	1298.37
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	3320.19
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P10980	Rattus norvegicus	Predicted (SEA)	1593.81
Click to view 3D structure	Chymotrypsinogen B	P17538	Humans	Predicted (SEA)	914.495
Click to view 3D structure	Chymotrypsin-like elastase family member 2A	P08419	Sus scrofa	Predicted (SEA)	670.827
Click to view 3D structure	Muscarinic acetylcholine receptor M1	Q8WMX0	Bos taurus	Predicted (SEA)	473.401
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P08172	Humans	Predicted (SEA)	5840.64
Click to view 3D structure	72 kDa type IV collagenase	P08253	Humans	Predicted (SEA)	5578.44
Click to view 3D structure	Matrix metalloproteinase-9	P14780	Humans	Predicted (SEA)	5040.35
Click to view 3D structure	Muscarinic acetylcholine receptor M4	P08173	Humans	Predicted (SEA)	5539.52
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 1	P18031	Humans	Predicted (SEA)	3241.1
Click to view 3D structure	Pancreatic alpha-amylase	P00689	Rattus norvegicus	Predicted (SEA)	209.103
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	7492.52
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P08482	Rattus norvegicus	Predicted (SEA)	3524.93
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P11229	Humans	Predicted (SEA)	6518.16
Click to view 3D structure	Muscarinic acetylcholine receptor M3	P20309	Humans	Predicted (SEA)	6081.11