Butyllaurat

Butyl laurate

HCID 61015CAS 106-18-3

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Grundinformationen

Standard-SMILES: CCCCCCCCCCCC(=O)OCCCC
InChIKey: NDKYEUQMPZIGFN-UHFFFAOYSA-N
Summenformel: C16H32O2
Durchschnittliche Molmasse: 256,42 g/mol
Monoisotopische Masse: 256,24023026

Überblick

Butyl dodecanoate is a fatty acid ester.

Namen und Bezeichner

Bevorzugter Name: Butyl laurate
IUPAC: butyl dodecanoate
Lokaler Name: Butyllaurat
Englischer Name: Butyl laurate
Summenformel: C16H32O2
Molmasse: 256.42

Namen und Synonyme

Butyl laurateButyl dodecanoateDODECANOIC ACID, BUTYL ESTERn-Butyl laurateLauric acid butyl esterLauric acid, butyl esterBytyl laurateButyl dodecylateLauric acid n-butyl estern-Butyl n-dodecanoateBytyl laurate (natural)FEMA No. 2206

Weitere Namen anzeigen

ButyllauratButylLaurate>Lauric acid butylBUTYL LAURATE 99+%N-BUTYL DODECANOATE

23985OCM4HNSC-3920BUTYL LAURATE [FHFI]UNII-23985OCM4HFEMA 2206Lauric acid, butyl ester (8CI)NSC 3920EINECS 203-370-3

Datenbank-Bezeichner

CAS: 106-18-3
PubChem CID: 61015
DTXSID: DTXSID4059336
ChEBI: CHEBI:174365
UNII: 23985OCM4H
EC Number: 203-370-3
Nikkaji: J47.574B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 6,5
Polarare Oberfläche (TPSA): 26,3 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 14
Schwere Atome: 18
Formalladung: 0
Komplexität: 178

Experimentelle und physikochemische Eigenschaften

LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]

SpringerMaterials PropertiesBoiling point

LogP6.51

Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

Density0.853-0.863

Flavoring AgentsEU Flavoring substances

Physikochemische Eigenschaften

Schmelzpunkt: -10 °C · -10 °C (lit.)
Siedepunkt: 180 °C/18 · 180 °C/18 mmHg (lit.)
Dichte: 0.855 g/mL · 0.855 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.435(lit.)
FEMA: 2206 · 2206 | BUTYL LAURATE
Flammpunkt: 230 °F · >230 °F
storage temp.: 2 · Storage temp. 2-8°C
Aggregatzustand: Liquid
Wichte: 0.86 · 0.86
Farbe: Colorless to Almost colorless
Geruch (Odor): 100 % · at 100.00 %. waxy soapy fruity peanut
Geruchsart: waxy
Biologische Quelle: synthetic
Wasserlöslichkeit: 0.06006 mg/L · Soluble in water, 0.06006 mg/L @ 25°C.
JECFA Number: 181 · 181
BRN: 1776360 · 1776360
Henry's Law Constant: 7.1 · 7.1×10-3 mol/(m3Pa) at 25℃, Krop and Velzen (1997)
Major Application: flavors and fragrances
InChI: 1S/C16H32O2/c1-3-5-7-8-9-10-11-12-13-14-16(17)18-15-6-4-2/h3-15H2,1-2H3
InChIKey: NDKYEUQMPZIGFN-UHFFFAOYSA-N
SMILES: CCCCCCCCCCCC(=O)OCCCC
LogP: 6.51 · 6.51
CAS Datenbank: 106 · 106-18-3(CAS DataBase Reference)
EPA chemische Informationen: Butyl laurate (106-18-3)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 3 Einträge

This chemical does not meet GHS hazard criteria for 100% (91 of 91) of all reports.

Not Classified

Aggregated GHS information provided per 91 reports by companies from 1 notifications to the ECHA C&L Inventory.

Gefahrenhinweise

Regulatory Information · 2 Einträge

Chemical: Dodecanoic acid, butyl ester

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

Other Safety InformationIMAP assessments - Dodecanoic acid, butyl ester: Environment tier I assessment

Hazard Classes and CategoriesNot Classified

Sicherheitsdaten

wgk: 1
tsca: TSCA listed
hs_code: 2915.90.5050
Speicherklasse: 10 - Combustible liquids

Chemie und Industrie

Pharmakologische Informationen

Cellular LocationsExtracellular

Verwendung und Herstellung

Use Classification · 2 Einträge

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

General Manufacturing InformationDodecanoic acid, butyl ester: ACTIVE

Anwendungen

OccurrenceReported found in fresh apple, apple juice, whiskey and papaya.

Verwendenn-Butyl dodecanoate is an important raw material and intermediate used in organic synthesis, pharmaceuticals, agrochemicals and dyestuff fields.

Darstellung

synthetischeBy esterification of lauric acid with n-butyl alcohol in the presence of H2SO4 or by conducting the esterification using gaseous HCl as a catalyst.