Methyldocosanoat

Methyl behenate

HCID 13584CAS 929-77-1

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Grundinformationen

Standard-SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)OC
InChIKey: QSQLTHHMFHEFIY-UHFFFAOYSA-N
Summenformel: C23H46O2
Durchschnittliche Molmasse: 354,6 g/mol
Monoisotopische Masse: 354,34978071

Überblick

Methyl behenate is a fatty acid methyl ester.

Namen und Bezeichner

Bevorzugter Name: Methyl behenate
IUPAC: methyl docosanoate
Lokaler Name: Methyldocosanoat
Englischer Name: Behenic acid methyl ester
Summenformel: C23H46O2
Molmasse: 354.61

Namen und Synonyme

Methyl behenateMethyl docosanoate929-77-1Docosanoic acid, methyl esterBehenic acid methyl esterBEHENIC ACID, METHYL ESTERHSDB 272404KBO9R771EINECS 213-207-8NSC 158426AI3-36456DOCOSANOIC ACID,METHYL ESTER

Weitere Namen anzeigen

C22MethyldocosanoatDOCOSANOIC ACID METHYL ESTERKemester 9022Methyl beheteC22:0 METHYL ESTERBehenic acid methyl

NSC-158426DTXSID6029206BEHENIC ACID METHYL ESTER [MI]BEHENIC ACID, METHYL ESTER [HSDB]RefChem:817636METHYL BEHENATE [INCI]DTXCID709206213-207-8

Datenbank-Bezeichner

CAS: 929-77-1
PubChem CID: 13584
DTXSID: DTXSID6029206
ChEBI: CHEBI:143586
UNII: 04KBO9R771
EC Number: 213-207-8
Nikkaji: J45.236J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 11,2
Polarare Oberfläche (TPSA): 26,3 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 21
Schwere Atome: 25
Formalladung: 0
Komplexität: 263

Experimentelle und physikochemische Eigenschaften

Chemical ClassesOther Classes -> Esters, Other

CosmeticsSkin conditioning; Humectant

LogP10.2

Color/FormNEEDLES FROM ACETONE

SolubilityINSOL IN WATER; SOL IN ALCOHOL, ETHER

Boiling Point224-225 °C @ 15 MM HG

Physikochemische Eigenschaften

Schmelzpunkt: 54 · 54-56 °C(lit.)
Siedepunkt: 393 °C · 393 °C
Dichte: 0.8784 · 0.8784 (rough estimate)
Brechungsindex: 1.4339 · 1.4339 (589.3 nm 60℃)
Flammpunkt: 113 °C · 113 °C
storage temp.: room temp
Löslichkeit: Chloroform (Slightly), Ethyl Acetate (Slightly), Methanol (Very Slightly, Heated
Aggregatzustand: Liquid
Farbe: White to Off-White
Biologische Quelle: synthetic (organic)
Merck: 14 · 14,1023
BRN: 1795147 · 1795147
Henry's Law Constant: 5.9 · 5.9×10-4 mol/(m3Pa) at 25℃, Krop and Velzen (1997)
Kosmetik-Inhaltsstoffe Funktionen: HUMECTANTSKIN CONDITIONING
InChI: 1S/C23H46O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25-2/h3-22H2,1-2H3
InChIKey: QSQLTHHMFHEFIY-UHFFFAOYSA-N
SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)OC
LogP: 10.2 · 10.200
CAS Datenbank: 929 · 929-77-1(CAS DataBase Reference)
EPA chemische Informationen: Docosanoic acid, methyl ester (929-77-1)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 66.7% (6 of 9) of all reports.

Warning

H302 (11.1%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 9 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 2 Einträge

Chemical: Docosanoic acid, methyl ester

Docosanoic acid, methyl ester: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to human health

Hazards SummaryMay cause irritation; [MSDSonline]

Hazard Classes and CategoriesAcute Tox. 4 (11.1%)

Sicherheitsdaten

wgk: 1
tsca: TSCA listed
hs_code: 29159000
safety_code: 24/25
Speicherklasse: 11 - Combustible Solids
Giftige Stoffe Daten: 929-77-1(Hazardous Substances Data)

Chemie und Industrie

Verwendung und Herstellung

Use ClassificationCosmetics -> Skin conditioning; Humectant

General Manufacturing InformationDocosanoic acid, methyl ester: ACTIVE

Anwendungen

BeschreibungDocosanoic acid methyl ester is an ester form of docosanoic acid . It has been found in soybean, corn, sunflower, and canola oils, as well as beef fat, used in the production of biodiesel.

VerwendenMethyl Docosanoate is a long chain fatty acid, existing as a wax and is found in sunflower seeds. It can be used in biodiesel production.