1,2-Cyclohexanedicarboxylic acid, bis(oxiranylmethyl) ester (CED0059141)

Record Information

Version

1.0

Creation Date

2016-05-19 04:01:29 UTC

Update Date

2026-08-19 07:01:35 UTC

Accession Number

CHEM012765

Identification

Common Name

1,2-Cyclohexanedicarboxylic acid, bis(oxiranylmethyl) ester

Class

Small Molecule

Description

1,2-Cyclohexanedicarboxylic acid, bis(oxiranylmethyl) ester is an organic compound with the chemical formula C14H20O6 and an average molecular weight of 284.31 g/mol. 1,2-Cyclohexanedicarboxylic acid, bis(oxiranylmethyl) ester belongs to the dicarboxylic acids and derivatives, a subclass of carboxylic acids and derivatives within the organic compounds. This compound has been identified in or released from five recorded sources. Within the building and construction sector, it is found in ceilings. In the context of electrical and electronic equipment, it is associated with antennas, electric switches, emergency protective devices, and fixed capacitors and their manufacture.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,2-Bis[(oxiran-2-yl)methyl] cyclohexane-1,2-dicarboxylic acid	Generator
Hexahydrophthalic acid diglycidyl ester	MeSH
Cyclohexane-1,2-dicarboxylic acid bis(oxiranylmethyl) ester	MeSH
CDCABOM	MeSH

Chemical Formula

C₁₄H₂₀O₆

Average Molecular Mass

284.308 g/mol

Monoisotopic Mass

284.126 g/mol

CAS Registry Number

5493-45-8

IUPAC Name

1,2-bis[(oxiran-2-yl)methyl] cyclohexane-1,2-dicarboxylate

Traditional Name

1,2-bis(oxiran-2-ylmethyl) cyclohexane-1,2-dicarboxylate

SMILES

O=C(OCC1CO1)C1CCCCC1C(=O)OCC1CO1

InChI Identifier

InChI=1S/C14H20O6/c15-13(19-7-9-5-17-9)11-3-1-2-4-12(11)14(16)20-8-10-6-18-10/h9-12H,1-8H2

InChI Key

XFUOBHWPTSIEOV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Dicarboxylic acids and derivatives

Direct Parent

Dicarboxylic acids and derivatives

Alternative Parents

Substituents

Dicarboxylic acid or derivatives
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	2.96 g/L	ALOGPS
logP	0.84	ALOGPS
logP	1.09	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	77.66 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	67.11 m³·mol⁻¹	ChemAxon
Polarizability	29.35 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-052r-4190000000-608329dd0462d953cef1	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-9130000000-6519d9b812dec9c5f972	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-9510000000-02c903e14f274e7ec13a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-003r-1190000000-6df99dfd6ef46f6de060	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-056r-6980000000-086bf4f2d1e3937dd4ec	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-054o-6900000000-2e0dfebdd386fc273e45	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
2037.0	Log mg/kg	[1100:3600]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
495	Ceilings	Building & Construction	Not Available
506	Antennas	Electrical & Electronic Equipment	Not Available
517	Electric Switches	Electrical & Electronic Equipment	Not Available
520	Emergency Protective Devices	Electrical & Electronic Equipment	Not Available
521	Fixed Capacitors And Their Manufacture	Electrical & Electronic Equipment	Not Available
579	Manufacture Of Iron Or Steel	Industrial manufacturing & chemical processing	Not Available
584	Buoys	Marine, shipping & aquaculture	Not Available
605	Pest Repellants	Agriculture & land management	Not Available
606	Plant Growth Regulators	Agriculture & land management	Not Available
633	Azo Dyes	Textiles, leather & furnishings	Not Available
642	Footwear	Textiles, leather & furnishings	Not Available
643	Headwear	Textiles, leather & furnishings	Not Available
650	Purses Luggage Hand Bags	Textiles, leather & furnishings	Not Available
652	Ropes	Textiles, leather & furnishings	Not Available
662	Yarns Or Threads	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	Fatty-acid amide hydrolase 1	P97612	Rattus norvegicus	Predicted (SEA)	504.852
Click to view 3D structure	72 kDa type IV collagenase	P08253	Humans	Predicted (SEA)	2160.24
Click to view 3D structure	Autotaxin	Q13822	Humans	Predicted (SEA)	111.947
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	2709.7
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	2100.53
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	2337.89
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	2418.31
Click to view 3D structure	Lysophosphatidic acid receptor 3	Q8K5E0	Rattus norvegicus	Predicted (SEA)	7.86277
Click to view 3D structure	Interstitial collagenase	P03956	Humans	Predicted (SEA)	2810.28
Click to view 3D structure	Stromelysin-1	P08254	Humans	Predicted (SEA)	2626.71
Click to view 3D structure	Lysophosphatidic acid receptor 2	Q9HBW0	Humans	Predicted (SEA)	168.855
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P08172	Humans	Predicted (SEA)	4567.49
Click to view 3D structure	Muscarinic acetylcholine receptor M4	P08173	Humans	Predicted (SEA)	3825.9
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P08482	Rattus norvegicus	Predicted (SEA)	1868.23
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P10980	Rattus norvegicus	Predicted (SEA)	1432.81
Click to view 3D structure	Matrix metalloproteinase-9	P14780	Humans	Predicted (SEA)	4224.64
Click to view 3D structure	Prolyl endopeptidase	P27028	Elizabethkingia meningoseptica	Predicted (SEA)	454.873
Click to view 3D structure	Diphosphomevalonate decarboxylase	P53602	Humans	Predicted (SEA)	31.8403
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P11229	Humans	Predicted (SEA)	5911.64
Click to view 3D structure	Muscarinic acetylcholine receptor M3	P20309	Humans	Predicted (SEA)	5429.05
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q99720	Humans	Predicted (SEA)	6391.97
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	7517.43
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	7055.63
Click to view 3D structure	Epoxide hydrolase 1	Q9D379	Mus musculus	Predicted (SEA)	372.041
Click to view 3D structure	Fatty-acid amide hydrolase 1	O08914	Mus musculus	Predicted (SEA)	2215.12