Eicosanedioic Acid

HCID 75502

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Basic information

CAS: 2424-92-2
Standard SMILES: O=C(O)CCCCCCCCCCCCCCCCCCC(=O)O
InChIKey: JJOJFIHJIRWASH-UHFFFAOYSA-N
Molecular formula: C20H38O4
Average molar mass: 342.5 g/mol
Monoisotopic mass: 342.2770097

Overview

Icosanedioic acid is an alpha,-dicarboxylic acid that is the 1,18-dicarboxy derivative of octadecane. It has a role as a metabolite. It is a conjugate acid of an icosanedioic acid anion. It derives from a hydride of an icosane.

Names & identifiers

Preferred name: Eicosanedioic Acid
IUPAC: icosanedioic acid
English name: Eicosanedioic acid
Molecular formula: C20H38O4
Molecular weight: 342.51

Names & synonyms

Eicosanedioic acidIcosanedioic acidUNII-SOD235TGNZ1,20-eicosanedioic acidSOD235TGNZEicosan-1,20-dioic acidoctadecamethylenedicarboxylic acidDTXSID7062407CHEBI:73728SL 20SL-20eicosanedioate

Show more names

Eicossandioic acideicosandioic acideicosane diacideicosanedioic ancdEicosanedioicAcid>20-Eicosanedioic Acid1,20-icosanedioic acid1，20-Eicosanedioic Acid

icosanedioate1,20-IcosanedioateEicosa-1,20-dioateRefChem:1363941,18-OctadecanedicarboxylateOctadecane-1,18-dicarboxylateDTXCID8037041679-934-1

Database identifiers

CAS: 2424-92-2
PubChem CID: 75502
DTXSID: DTXSID7062407
ChEBI: CHEBI:73728
UNII: SOD235TGNZ
EC Number: 679-934-1
Nikkaji: J34.933J

Properties

Computed structural properties

XLogP: 7.5
Topological polar surface area: 74.6 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 19
Heavy atoms: 24
Formal charge: 0
Complexity: 272

Experimental & physicochemical properties

LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Dicarboxylic acids [FA0117]

Physicochemical properties

Melting point: 127 °C · 127°C
Boiling point: 234 °C/2mmHg · 234°C/2mmHg(lit.)
Density: 0.9802 · 0.9802 (rough estimate)
refractive index: 1.443 · 1.4430 (estimate)
storage temp.: Sealed in dry,Room Temperature
solubility: DMSO (Slightly), Methanol (Slightly, Heated)
form: Powder
pka: 4.48 · 4.48±0.10(Predicted)
color: White to Off-White
Water Solubility: Slightly soluble in water.
InChI: InChI=1S/C20H38O4/c21-19(22)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(23)24/h1-18H2,(H,21,22)(H,23,24)
InChIKey: JJOJFIHJIRWASH-UHFFFAOYSA-N
SMILES: C(O)(=O)CCCCCCCCCCCCCCCCCCC(O)=O
FDA UNII: 235 TGNZ · SOD235TGNZ
EPA Substance Registry System: Eicosanedioic acid (2424-92-2)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Safety Statements: 22 · 22-24/25
TSCA: TSCA listed
HS Code: 2917198090 · 2917198090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Regulatory InformationPMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

tsca: TSCA listed
hs_code: 2917198090
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 22-24/25
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313