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HCID 14475Erstellt: 26. Oktober 2026

2-Methylheptansure

FEMA 2706 · FEMA NUMBER 2706 · 2-methyl-heptanoicaci · 2-METHYLENANTHIC ACID · Methylamylacetic acid · a-Methylheptanoic acid · 2-METHYLHEPTANOIC ACID · Methyl Heptanoic Acid

https://huagongshe.com/de/chemical/14475

Molekülstruktur von 2-Methylheptansure

Identifikatoren & physikalische Daten

CAS No.1188-02-9
SummenformelC8H16O2
Durchschnittliche Molmasse144,21 g/mol
Monoisotopische Masse144,11502975 g/mol
SMILESCCCCCC(C)C(=O)O
InChIKeyNKBWMBRPILTCRD-UHFFFAOYSA-N
PubChem CID14475
ChEMBLCHEMBL1789306
ChEBICHEBI:179946
EC No.214-704-2
DTXSIDDTXSID20862581
Lokaler Name2-Methylheptansure

Chemische & physikalische Eigenschaften

XLogP2,9
Polarare Oberfläche (TPSA)37,3
H-Brücken-Donoren1
H-Brücken-Akzeptoren2
Frei drehbare Bindungen5
Schwere Atome10
Formalladung0
Komplexität99,4
LipideFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Branched fatty acids [FA0102]
LebensmittelzusatzstoffeFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Dichte0.899-0.9050.906 g/mL at 25 °C (lit.)
AromastoffeEU Flavoring substances
Löslichkeitvery slightlyVery slightly soluble in watersoluble in oilssoluble (in ethanol)
Siedepunkt140.00 °C. @ 30.00 mm Hg121-122 °C (13 mm Hg)140 °C/30 mmHg (lit.)
Schmelzpunkt15.00 °C. @ 760.00 mm Hg
Brechungsindex1.420-1.427n20/D 1.425(lit.)
Physical Descriptioncolourless oily liquid, solidifies in the cold to colourless or white scaly crystalsfatty, sour, rancid-like aroma
FEMA2706 | 2-METHYLHEPTANOIC ACID
Flammpunkt>230 °F
LagerbedingungenStore below +30°C.
pKa (Säurekonstante)4.82±0.21(Predicted)
Aggregatzustandclear liquid
FarbeColorless to Almost colorless
Geruchat 1.00 % in propylene glycol. waxy green cheese sweaty butter milk
Geruchsartwaxy
Biologische Quellesynthetic
JECFA Number1212
Hauptanwendungenflavors and fragrances
InChI1S/C8H16O2/c1-3-4-5-6-7(2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
InChIKeyNKBWMBRPILTCRD-UHFFFAOYSA-N
SMILESCCCCCC(C)C(O)=O
LogP (Verteilungskoeffizient)2.72
CAS Datenbank1188-02-9(CAS DataBase Reference)
EPA chemische InformationenHeptanoic acid, 2-methyl- (1188-02-9)

Sicherheit & Vorschriften

GHS-EinstufungThis chemical does not meet GHS hazard criteria for 5.4% (79 of 1450) of reports.WarningH315 (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.
Regulatorische InformationenChemical: 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
Weitere SicherheitsinformationenIMAP assessments - Heptanoic acid, 2-methyl-: Environment tier I assessment
Hazard Classes and CategoriesSkin Irrit. 2 (94.4%)
Wassergefährdungsklasse (WGK)3
TSCA-Inventar-StatusTSCA listed
UN-TransportnummerUN 3265 8/PG III
Zollcode2915 90 70
R-Sätze (R)37/38-41
GefahrensymboleXi
Sicherheitshinweise (S)26-39-24/25
Gefahrenklasse8Eye Irrit. 2Skin Irrit. 2STOT SE 3
VerpackungsgruppeIII
Lagerklasse10 - Combustible liquids

Anwendungen & Verwendung

Beschreibung

2-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.

Occurrence

Reported found in lamb, mutton and tea

Verwenden

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

Herstellung & Synthese

synthetische

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