CAS 105-43-1 3-Methylpentanoic acid (HCID 7755)

Namen und Bezeichner

Bevorzugter Name: 3-Methylpentanoic acid
IUPAC: 3-methylpentanoic acid
Lokaler Name: 3-Methylvaleriansure
Englischer Name: DL-3-Methylvaleric acid
Summenformel: C6H12O2
Molmasse: 116.16

Namen und Synonyme

3-Methylvaleric acid105-43-13-METHYLPENTANOIC ACIDPentanoic acid, 3-methyl-3-methyl-pentanoic acid3-methyl valeric acidValeric acid, 3-methyl-beta-Methylvaleric acidButylacetic acid, sec-2-Methylbutane-1-carboxylic acidFEMA No. 343785FS4Y39LJ

Weitere Namen anzeigen

FEMA 3437FEMA NUMBER 34373-Methyl valerateTIMTEC-BB SBB008180β-MethylvalericacidSEC-BUTYLACETIC ACID

CHEBI:166883DTXSID20861716RefChem:94980DTXCID60810602203-297-7dl-3-methylvaleric acid3-Methyl-n-valeric acid(+/-)-3-Methylvaleric acid

Datenbank-Bezeichner

CAS: 105-43-1
PubChem CID: 7755
DTXSID: DTXSID20861716
ChEMBL: CHEMBL1789215
ChEBI: CHEBI:166883
UNII: 85FS4Y39LJ
EC Number: 203-297-7
Nikkaji: J95.910C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,6
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 3
Schwere Atome: 8
Formalladung: 0
Komplexität: 78

Experimentelle und physikochemische Eigenschaften

Density0.925-0.931 (20 °C/20 °C)

Solubility(in ethanol)

Boiling Point · 2 Einträge

196.00 to 198.00 °C. @ 760.00 mm Hg

197-198 °C

Refractive Index1.412-1.418

Physical Descriptionsour, herbaceous, slightly green odour

Kovats Retention Index · 2 Einträge

968.4；946；947；946；941；954；971.2

1762；1810；1780；1781.7；1783

Physikochemische Eigenschaften

Schmelzpunkt: -41 °C · -41 °C
Siedepunkt: 196 · 196-198 °C (lit.)
Dichte: 0.93 g/mL · 0.93 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.416(lit.)
FEMA: 3437 · 3437 | 3-METHYLPENTANOIC ACID
Flammpunkt: 185 °F · 185 °F
storage temp.: Sealed in dry,Room Temperature
pka: 1 · pK1:4.766 (25°C)
Aggregatzustand: clear liquid
Wichte: 0.93 · 0.930
Farbe: Colorless to Almost colorless
Geruch (Odor): 1 % · at 1.00 % in dipropylene glycol. animal sharp acidic cheesy green fruity sweaty
Geruchsart: animal
Biologische Quelle: synthetic
Wasserlöslichkeit: insoluble
JECFA Number: 262 · 262
BRN: 1720696 · 1720696
InChI: 1S/C6H12O2/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
InChIKey: IGIDLTISMCAULB-UHFFFAOYSA-N
SMILES: CCC(C)CC(O)=O
LogP: 1.66 · 1.66
CAS Datenbank: 105 · 105-43-1(CAS DataBase Reference)
NIST chemische Informationen: 3 · Pentanoic acid, 3-methyl-(105-43-1)
EPA chemische Informationen: 3 · Pentanoic acid, 3-methyl- (105-43-1)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

This chemical does not meet GHS hazard criteria for 1.6% (24 of 1461) of reports.

Danger

H314 (98.4%): 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 1461 reports by companies from 7 notifications to the ECHA C&L Inventory.；Reported as not meeting GHS hazard criteria per 24 of 1461 reports by companies.；There are 6 notifications provided by 1437 of 1461 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Regulatory Information · 2 Einträge

Chemical: Pentanoic acid, 3-methyl-

3-Methylpentanoic acid: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Corr. 1B (98.4%)

Regulatorische Informationen

Regulatory Information · 2 Einträge

Chemical: Pentanoic acid, 3-methyl-

3-Methylpentanoic acid: Does not have an individual approval but may be used under an appropriate group standard

Sicherheitsdaten

F: 13
wgk: 3
tsca: TSCA listed
ridadr: UN 3265 8/PG 2
hs_code: 29159080
risk_code: 34
hazard_code: C
hazard_note: Corrosive
safety_code: 26-36/37/39-45
hazard_class: 8
packing_group: II
Speicherklasse: 8A - Combustible corrosive hazardous materials
Hazard Classifications: Skin Corr. 1B

Chemie und Industrie

Pharmakologische Informationen

Cellular LocationsCytoplasm；Extracellular；Membrane

Verwendung und Herstellung

Use Classification · 4 Einträge

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing InformationPentanoic acid, 3-methyl-: ACTIVE

Anwendungen · 3 Einträge

Beschreibung3-Methylpentanoic has a sour, herbaceous, slightly green odor. This is synthesized from the diethylester of sec-butyl-malonic acid.

OccurrenceReported found in the oil from tobacco leaves (d-form), baked potato, parmesan, provolone and romano cheese, goat and sheep cheese, lamb fat, rum, cocoa, black tea and chempedak (Arthocarpus polyphema).

Verwenden3-Methylvaleric acid (3-Methylpentanoic acid) was used in the synthesis of 3-methyl-1-pentanol.