Docosanedioic acid

HCID 244872

Substructure search Find similar structures

Basic information

CAS: 505-56-6
Standard SMILES: O=C(O)CCCCCCCCCCCCCCCCCCCCC(=O)O
InChIKey: DGXRZJSPDXZJFG-UHFFFAOYSA-N
Molecular formula: C22H42O4
Average molar mass: 370.6 g/mol
Monoisotopic mass: 370.30830982

Overview

Docosanedioic acid is an alpha,-dicarboxylic acid that is docosane in which the methyl groups have been oxidised to the corresponding carboxylic acids. It has a role as a metabolite. It is a dicarboxylic fatty acid and an alpha,omega-dicarboxylic acid. It is a conjugate acid of a docosanedioate(2-). It derives from a hydride of a docosane.

Names & identifiers

Preferred name: Docosanedioic acid
IUPAC: docosanedioic acid
English name: Behenic acid
Molecular formula: C22H42O4
Molecular weight: 370.57

Names & synonyms

Docosanedioic acid505-56-6Phellogenic acidFR7J081T20Docosan-1,22-dioic acidNSC-56159UNII-FR7J081T20CHEBI:76319DTXSID20198519NSC 56159FelogenatePhellogenate

Show more names

N-DOCOSANOIC ACIDDICARBOXYLIC ACID C22C22Cork protoacidC22:0 FATTY ACIDDocosandioic acidCARBOXYLIC ACID C2222-DOCOSANEDIOIC ACID

1,22-DocosanedioateRefChem:1353611,20-Icosanedicarboxylate1,20-EicosanedicarboxylateDTXCID30121010624-095-9DGXRZJSPDXZJFG-UHFFFAOYSA-NFelogenic acid

Database identifiers

CAS: 505-56-6
PubChem CID: 244872
DTXSID: DTXSID20198519
ChEBI: CHEBI:76319
UNII: FR7J081T20
EC Number: 624-095-9
Nikkaji: J11.802H

Properties

Computed structural properties

XLogP: 8.6
Topological polar surface area: 74.6 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 21
Heavy atoms: 26
Formal charge: 0
Complexity: 296

Experimental & physicochemical properties

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

Physicochemical properties

Melting point: 72 · 72-80 °C(lit.)
Boiling point: 306 °C · 306 °C (60 mmHg)
Density: 0.9733 · 0.9733 (rough estimate)
refractive index: 1.4433 · 1.4433 (estimate)
storage temp.: 2 · Inert atmosphere,2-8°C
solubility: DMSO (Slightly), Methanol (Slightly)
form: solid
pka: 4.48 · 4.48±0.10(Predicted)
color: White
BRN: 1801600 · 1801600
InChI: InChI=1S/C22H42O4/c23-21(24)19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(25)26/h1-20H2,(H,23,24)(H,25,26)
InChIKey: DGXRZJSPDXZJFG-UHFFFAOYSA-N
SMILES: C(O)(=O)CCCCCCCCCCCCCCCCCCCCC(O)=O
CAS DataBase Reference: 505 · 505-56-6(CAS DataBase Reference)
FDA UNII: 7 J081T20 · FR7J081T20
UNSPSC Code: 12162002 · 12162002
NACRES: 23 · NA.23
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
HS Code: 2917198090 · 2917198090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

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

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 2917198090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications

UsesDocosanedioic Acid is a Suberin fatty acid.

Suppliers100 total

宁波合契生物科技有限公司15000428501;13958383020 · [email protected]

Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]

上海策嵘生物科技有限公司[email protected]

成都超九八生物科技有限公司13348960310 13348960310 · [email protected]

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

Additional notes

DefinitionChEBI: An alpha,omega-dicarboxylic acid that is docosane in which the methyl groups have been oxidised to the corresponding carboxylic acids. Docosanedioic Acid is a Suberin fatty acid.