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HCID 20653Erstellt: 26. Oktober 2026

2-Methylhexansure

FEMA 3191 · 2-METHYLCAPROIC ACID · sodium 2-methylhexanoate · FEMA NUMBER 3191 · CARBOXYLIC ACID C7 · 2-Methylhexansαure · α-Methylcaproicacid · 2-methyl-hexanoicaci

https://huagongshe.com/de/chemical/20653

Molekülstruktur von 2-Methylhexansure

Identifikatoren & physikalische Daten

CAS No.104490-70-2
SummenformelC7H14O2
Durchschnittliche Molmasse130,18 g/mol
Monoisotopische Masse130,09937969 g/mol
SMILESCCCCC(C)C(=O)O
InChIKeyCVKMFSAVYPAZTQ-UHFFFAOYSA-N
PubChem CID20653
ChEMBLCHEMBL1789229
ChEBICHEBI:138489
EC No.224-883-9
DTXSIDDTXSID9044241
Lokaler Name2-Methylhexansure

Chemische & physikalische Eigenschaften

XLogP2,3
Polarare Oberfläche (TPSA)37,3
H-Brücken-Donoren1
H-Brücken-Akzeptoren2
Frei drehbare Bindungen4
Schwere Atome9
Formalladung0
Komplexität88,9
LipideFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Branched fatty acids [FA0102]
DuftstoffeFragrance Ingredient (2-Methylhexanoic acid) -> IFRA transparency List
LebensmittelzusatzstoffeFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Dichte0.914-0.918 (20 °C/20 °C)0.918 g/mL at 25 °C (lit.)
AromastoffeEU Flavoring substances
Löslichkeitmiscible with alcohol, ether and water(in ethanol)Aqueous Base (Slightly), Chloroform (Soluble), Methanol (Slightly)Soluble in water
Siedepunkt105 °C (5 mm Hg)209-210 °C (lit.)
Brechungsindex1.419-1.422 (20 °C)n20/D 1.422(lit.)
Physical Descriptioncolourless, oily liquid with a fruity odour
Schmelzpunkt-55.77°C (estimate)
Dampfdruck0.0576 mmHg ( 25 °C)(lit.)
FEMA3191 | 2-METHYLHEXANOIC ACID
Flammpunkt222 °F
LagerbedingungenStore at 2-8°C
Aggregatzustandclear liquid
pKa (Säurekonstante)4.82±0.21(Predicted)
Wichte0.916
FarbeColorless to Light yellow
Geruchat 10.00 % in dipropylene glycol. fruity cheese oily fatty lard
Geruchsartcheesy
Biologische Quellesynthetic
JECFA Number265
BRN1721227
Hauptanwendungenflavors and fragrances
InChI1S/C7H14O2/c1-3-4-5-6(2)7(8)9/h6H,3-5H2,1-2H3,(H,8,9)
InChIKeyCVKMFSAVYPAZTQ-UHFFFAOYSA-N
SMILESCCCCC(C)C(O)=O
LogP (Verteilungskoeffizient)2.19
CAS Datenbank4536-23-6(CAS DataBase Reference)
NIST chemische InformationenHexanoic acid, 2-methyl-(4536-23-6)
EPA chemische InformationenHexanoic acid, 2-methyl- (4536-23-6)

Sicherheit & Vorschriften

GHS-EinstufungThis chemical does not meet GHS hazard criteria for 0.3% (5 of 1924) of reports.DangerH315 (91%): Causes skin irritation [Warning Skin corrosion/irritation]P264, P264+P265, P280, P302+P352, P305+P351+P338, P305+P354+P338, P317, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)Aggregated GHS information provided per 1924 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Regulatorische InformationenChemical: Hexanoic acid, 2-methyl-2-Methylhexanoic acid: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (91%)
Wassergefährdungsklasse (WGK)2
TSCA-Inventar-StatusTSCA listed
UN-TransportnummerUN 3265 8/PG 2
Zollcode29159080
RTECS-Nr.MO8400600
R-Sätze (R)34
GefahrensymboleC
Sicherheitshinweise (S)26-36/37/39-45
Gefahrenklasse8Eye Dam. 1Flam. Liq. 3Skin Corr. 1B
VerpackungsgruppeIII
Lagerklasse3 - Flammable liquids

Anwendungen & Verwendung

Beschreibung

2-methylhexanoic acid is a medium-chain fatty acid with an aliphatic tail that contains between 4 and 12 carbon atoms. It naturally occurs in Bothriochloa bladhii. 2-methylhexanoic acid has a unique profile with a great combination of cheese and fruit characteristics which work perfectly in either savory or sweet applications.

Occurrence

Reported found in baked potato, grape brandy and Virginia tobacco, parmesan cheese, raw and cooked mutton, roasted lamb, cognac and black tea.

Herstellung & Synthese

synthetische

By catalytic hydrogenation of hexadien-2-carboxylic acid.

2-Methylhexanoic Acid｜Huagongshe