4-Methyloctanoic acid

HCID 62089CAS 54947-74-9
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Grundinformationen

Standard-SMILES
CCCCC(C)CCC(=O)O
InChIKey
LEGGANXCVQPIAI-UHFFFAOYSA-N
Summenformel
C9H18O2
Durchschnittliche Molmasse
158,24 g/mol
Monoisotopische Masse
158,13067982

Überblick

4-methyl-octanoic acid is a medium-chain fatty acid.

Namen und Bezeichner

Bevorzugter Name
4-Methyloctanoic acid
IUPAC
4-methyloctanoic acid
Englischer Name
4-Methyloctanoic acid
Summenformel
C9H18O2
Molmasse
158.24

Namen und Synonyme

4-Methyloctanoic acid54947-74-9Octanoic acid, 4-methyl-4-Methylcaprylic acid4-methyl-octanoic acidFEMA No. 35755545264N9RDTXSID70866453RefChem:99908DTXCID50814735259-404-24-Methyl-n-octanoic Acid
Weitere Namen anzeigen
(±)-4-Methyloctanoic acid(-)-RosiridinFEMA NUMBER 35754-methyl-octanoicaciMETHYLOCTANSAEURE, 4-
HIRCINOIC ACID4-methyl octanoic acidMFCD00051938(+/-)-4-Methyloctanoic acidl-4-Methyloctanoic acid(4S)-4-methyloctanoateFEMA 35754-Methyloctanoic Acid; 4-Methylcaprylic Acid;

Datenbank-Bezeichner

CAS
54947-74-9
PubChem CID
62089
DTXSID
DTXSID70866453
ChEBI
CHEBI:179879
UNII
5545264N9R
EC Number
259-404-2
Nikkaji
J267.356H

Eigenschaften

Berechnete Struktureigenschaften

XLogP
3
Polarare Oberfläche (TPSA)
37,3 Ų
H-Brücken-Donoren
1
H-Brücken-Akzeptoren
2
Frei drehbare Bindungen
6
Schwere Atome
11

Experimentelle und physikochemische Eigenschaften

LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Branched fatty acids [FA0102]
SpringerMaterials PropertiesDensity
FragrancesFragrance Ingredient (4-Methyloctanoic acid) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.900-0.908 (20 °C/20 °C)
Flavoring AgentsEU Flavoring substances

Physikochemische Eigenschaften

Schmelzpunkt
-29.5 °C · -29.5°C (estimate)
Siedepunkt
149 °C22 · 149 °C22 mm Hg(lit.)
Dichte
0.91 g/mL · 0.91 g/mL at 25 °C(lit.)
Brechungsindex
20 · n20/D 1.433(lit.)
FEMA
3575 · 3575 | 4-METHYLOCTANOIC ACID
Flammpunkt
230 °F · >230 °F

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 0.1% (2 of 1470) of reports.

Danger

H314 (99.9%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1470 reports by companies from 7 notifications to the ECHA C&L Inventory.

Gefahrenhinweise

Regulatory Information · 3 Einträge

Chemical: Octanoic acid, 4-methyl-

Regulation (EC) No 1831/2003 (amended)

Octanoic acid, 4-methyl-: 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 environment
Hazard Classes and CategoriesSkin Corr. 1A (99.9%)

Sicherheitsdaten

wgk
1
tsca
TSCA listed
ridadr
UN 3265 8/PG 3
hs_code
2915 90 70
risk_code
34-36/37/38-21/22
hazard_code
C,Xi,Xn

Chemie und Industrie

Pharmakologische Informationen

Cellular LocationsExtracellular

Verwendung und Herstellung

Use Classification · 3 Einträge

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

General Manufacturing InformationOctanoic acid, 4-methyl-: ACTIVE
Anwendungen · 2 Einträge

Beschreibung4-Methyloctanoic acid, also known as Hircinoic Acid, presents as a colorless to pale-yellow oil. It is slightly soluble in chloroform, DMSO and ethyl acetate. Store in a tightly closed container in a dry and well-ventilated place. Containers which are opened must be carefully resealed and kept upright to prevent leakage. This substance is stable under recommended storage conditions. 4-Methyloctanoic Acid is incompatible with strong oxidizing agents as well as strong bases. This chemical causes severe skin burns and eye damage.

OccurrenceReported found in cooked mutton fat, raw and cooked mutton, lamb, and blue, cheddar, parmesan, provolone and romano cheeses

Vor- und nachgelagerte Produkte

Anbieter50 Anbieter

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]
巨野众悦香料有限公司0530-8599699 13701896116 · [email protected]
济南远泽生物科技有限公司15063396929; 15063396929

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