2-Methylheptansure

2-Methylheptanoic acid

HCID 14475CAS 1188-02-9
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Grundinformationen

Standard-SMILES
CCCCCC(C)C(=O)O
InChIKey
NKBWMBRPILTCRD-UHFFFAOYSA-N
Summenformel
C8H16O2
Durchschnittliche Molmasse
144,21 g/mol
Monoisotopische Masse
144,11502975

Überblick

2-Methylheptanoic acid is a medium-chain fatty acid.

Namen und Bezeichner

Bevorzugter Name
2-Methylheptanoic acid
IUPAC
2-methylheptanoic acid
Lokaler Name
2-Methylheptansure
Englischer Name
2-Methylheptanoic acid
Summenformel
C8H16O2
Molmasse
144.21

Namen und Synonyme

2-METHYLHEPTANOIC ACID2-Methylenanthic acidHeptanoic acid, 2-methyl-alpha-Methylheptanoic acidFEMA No. 270642C9131FOZUNII-42C9131FOZEINECS 214-704-22-METHYLHEPTANOIC ACID [FHFI]DTXSID20862581.ALPHA.-METHYLHEPTANOIC ACIDRefChem:88329
Weitere Namen anzeigen
FEMA 2706FEMA NUMBER 27062-methyl-heptanoicacia-Methylheptanoic acidMethyl Heptanoic Acid(2S)-2-methylheptanoate2-MethylheptanoicAcid>
DTXCID30811323(+-)-2-METHYLHEPTANOIC ACID214-704-2NKBWMBRPILTCRD-UHFFFAOYSA-N1188-02-9Methylamylacetic acid2-methyl-heptanoic acidheptane-2-carboxylic acid

Datenbank-Bezeichner

CAS
1188-02-9
PubChem CID
14475
DTXSID
DTXSID20862581
ChEMBL
CHEMBL1789306
ChEBI
CHEBI:179946
UNII
42C9131FOZ
EC Number
214-704-2
Nikkaji
J203.450F

Eigenschaften

Berechnete Struktureigenschaften

XLogP
2,9
Polarare Oberfläche (TPSA)
37,3 Ų
H-Brücken-Donoren
1
H-Brücken-Akzeptoren
2
Frei drehbare Bindungen
5
Schwere Atome
10

Experimentelle und physikochemische Eigenschaften

LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Branched fatty acids [FA0102]
Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.899-0.905
Flavoring AgentsEU Flavoring substances
Solubility · 3 Einträge

very slightly

Very slightly soluble in water; soluble in oils

soluble (in ethanol)

Boiling Point · 2 Einträge

140.00 °C. @ 30.00 mm Hg

121-122 °C (13 mm Hg)

Physikochemische Eigenschaften

Siedepunkt
140 °C/30 · 140 °C/30 mmHg (lit.)
Dichte
0.906 g/mL · 0.906 g/mL at 25 °C (lit.)
Brechungsindex
20 · n20/D 1.425(lit.)
FEMA
2706 · 2706 | 2-METHYLHEPTANOIC ACID
Flammpunkt
230 °F · >230 °F
storage temp.
30 °C · Store below +30°C.

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 5.4% (79 of 1450) of reports.

Warning

H315 (94.4%): 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)

Aggregated GHS information provided per 1450 reports by companies from 13 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 3 Einträge

Chemical: Heptanoic acid, 2-methyl-

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

Heptanoic acid, 2-methyl-: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - Heptanoic acid, 2-methyl-: Environment tier I assessment
Hazard Classes and CategoriesSkin Irrit. 2 (94.4%)

Sicherheitsdaten

wgk
3
tsca
TSCA listed
ridadr
UN 3265 8/PG III
hs_code
2915 90 70
risk_code
37/38-41
hazard_code
Xi

Chemie und Industrie

Pharmakologische Informationen

Cellular LocationsExtracellular

Verwendung und Herstellung

Use Classification · 3 Einträge

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing InformationHeptanoic acid, 2-methyl-: ACTIVE
Anwendungen · 3 Einträge

Beschreibung2-Methylheptanoic acid has a fatty, sour odor (rancid-like) with a sour, fruity, and nut-like flavor. May be synthesized by decarboxylation of methylamyl malonic acid; two optically active isomers and an optically inactive form can be prepared.

OccurrenceReported found in lamb, mutton and tea

Verwenden2-Methylheptanoic Acid is used as a reagent in the synthesis of novel isoniazid derivatives with potent antitubercular activity.

Darstellung

synthetischeBy decarboxylation of methylamyl malonic acid; two optically active isomers and an optically inactive form can be prepared

Anbieter50 Anbieter

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
湖北万得化工有限公司15377098680 15377098680 · [email protected]
巨野众悦香料有限公司0530-8599699 13701896116 · [email protected]

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