Grundinformationen
- Standard-SMILES
CCCCC(C)C(=O)O- InChIKey
CVKMFSAVYPAZTQ-UHFFFAOYSA-N- Summenformel
- C7H14O2
- Durchschnittliche Molmasse
- 130,18 g/mol
- Monoisotopische Masse
- 130,09937969
Überblick
2-methylhexanoic acid is a medium-chain fatty acid.
Namen und Bezeichner
- Bevorzugter Name
- 2-Methylhexanoic Acid
- IUPAC
- 2-methylhexanoic acid
- Lokaler Name
- 2-Methylhexansure
- Englischer Name
- 2-methylhexanoic acid
- Summenformel
- C7H14O2
- Molmasse
- 130.18
Namen und Synonyme
2-METHYLHEXANOIC ACID4536-23-62-Methylcaproic acidHexanoic acid, 2-methyl-2-Hexanecarboxylic acidalpha-Methylcaproic acid2-methyl-hexanoic acidFEMA No. 3191.alpha.-Methylcaproic acidDTXSID9044241EINECS 224-883-9LUK37N0QM8
Weitere Namen anzeigen
FEMA 3191sodium 2-methylhexanoateFEMA NUMBER 3191CARBOXYLIC ACID C72-Methylhexansαureα-Methylcaproicacid2-methyl-hexanoicacia-Methylcaproic acid
BRN 1721227DTXCID7024241CVKMFSAVYPAZTQ-UHFFFAOYSA-2-METHYLHEXANOIC ACID [FHFI]RefChem:476064224-883-9InChI=1/C7H14O2/c1-3-4-5-6(2)7(8)9/h6H,3-5H2,1-2H3,(H,8,9)2-Methylhexanoicacid
Datenbank-Bezeichner
- CAS
104490-70-2、4536-23-6- PubChem CID
- 20653
- DTXSID
DTXSID9044241- ChEMBL
CHEMBL1789229- ChEBI
CHEBI:138489- UNII
- LUK37N0QM8
- EC Number
- 224-883-9
- Nikkaji
- J108.732K
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,3
- Polarare Oberfläche (TPSA)
- 37,3 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 4
- Schwere Atome
- 9
- Formalladung
- 0
- Komplexität
- 88,9
Experimentelle und physikochemische Eigenschaften
LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Branched fatty acids [FA0102]
FragrancesFragrance Ingredient (2-Methylhexanoic acid) -> IFRA transparency List
Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.914-0.918 (20 °C/20 °C)
Flavoring AgentsEU Flavoring substances
Solubility
miscible with alcohol, ether and water
(in ethanol)
Boiling Point105 °C (5 mm Hg)
Refractive Index1.419-1.422 (20 °C)
Physical Descriptioncolourless, oily liquid with a fruity odour
Physikochemische Eigenschaften
- Schmelzpunkt
- -55.77 °C · -55.77°C (estimate)
- Siedepunkt
- 209 · 209-210 °C (lit.)
- Dichte
- 0.918 g/mL · 0.918 g/mL at 25 °C (lit.)
- Dampfdruck
- 0.0576 mmHg · 0.0576 mmHg ( 25 °C)(lit.)
- Brechungsindex
- 20 · n20/D 1.422(lit.)
- FEMA
- 3191 · 3191 | 2-METHYLHEXANOIC ACID
- Flammpunkt
- 222 °F · 222 °F
- storage temp.
- 2 · Store at 2-8°C
- Löslichkeit
- Aqueous Base (Slightly), Chloroform (Soluble), Methanol (Slightly)
- Wasserlöslichkeit
- Soluble in water
- Aggregatzustand
- clear liquid
- pka
- 4.82 · 4.82±0.21(Predicted)
- Wichte
- 0.916 · 0.916
- Farbe
- Colorless to Light yellow
- Geruch (Odor)
- 10 % · at 10.00 % in dipropylene glycol. fruity cheese oily fatty lard
- Geruchsart
- cheesy
- Biologische Quelle
- synthetic
- JECFA Number
- 265 · 265
- BRN
- 1721227 · 1721227
- Major Application
- flavors and fragrances
- InChI
- 1S/C7H14O2/c1-3-4-5-6(2)7(8)9/h6H,3-5H2,1-2H3,(H,8,9)
- InChIKey
- CVKMFSAVYPAZTQ-UHFFFAOYSA-N
- SMILES
- CCCCC(C)C(O)=O
- LogP
- 2.19 · 2.19
- CAS Datenbank
- 4536 · 4536-23-6(CAS DataBase Reference)
- NIST chemische Informationen
- 2 · Hexanoic acid, 2-methyl-(4536-23-6)
- EPA chemische Informationen
- 2 · Hexanoic acid, 2-methyl- (4536-23-6)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 0.3% (5 of 1924) of reports.
Danger
H315 (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.
Gefahrenhinweise
Regulatory Information
Chemical: 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%)
Sicherheitsdaten
- wgk
- 2
- tsca
- TSCA listed
- ridadr
- UN 3265 8/PG 2
- hs_code
- 29159080
- RTECS-Nr.
- MO8400600
- risk_code
- 34
- hazard_code
- C
- safety_code
- 26-36/37/39-45
- hazard_class
- 8
- packing_group
- III
- Speicherklasse
- 3 - Flammable liquids
- Hazard Classifications
- Eye Dam. 1Flam. Liq. 3Skin Corr. 1B
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsCytoplasm
Verwendung und Herstellung
Use Classification
Fragrance Ingredients
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationHexanoic acid, 2-methyl-: ACTIVE
Anwendungen
Beschreibung2-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.
OccurrenceReported found in baked potato, grape brandy and Virginia tobacco, parmesan cheese, raw and cooked mutton, roasted lamb, cognac and black tea.
Darstellung
synthetischeBy catalytic hydrogenation of hexadien-2-carboxylic acid.
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