3-Methylvaleriansure

PENTANOIC ACID, 3-METHYL- · 3-METHYLPENTANOIC ACID · 3-METHYLVALERIC ACID · FEMA 3437 · 3-METHYL-N-VALERIC ACID · FEMA NUMBER 3437 · 3-Methyl valerate · TIMTEC-BB SBB008180

https://huagongshe.com/de/chemical/7755

Molekülstruktur von 3-Methylvaleriansure

Identifikatoren & physikalische Daten

CAS No.	105-43-1
Summenformel	C6H12O2
Durchschnittliche Molmasse	116,16 g/mol
Monoisotopische Masse	116,08372962 g/mol
SMILES	CCC(C)CC(=O)O
InChIKey	IGIDLTISMCAULB-UHFFFAOYSA-N
PubChem CID	7755
ChEMBL	CHEMBL1789215
ChEBI	CHEBI:166883
EC No.	203-297-7
DTXSID	DTXSID20861716
Lokaler Name	3-Methylvaleriansure

Chemische & physikalische Eigenschaften

XLogP	1,6
Polarare Oberfläche (TPSA)	37,3
H-Brücken-Donoren	1
H-Brücken-Akzeptoren	2
Frei drehbare Bindungen	3
Schwere Atome	8
Formalladung	0
Komplexität	78
Dichte	0.925-0.931 (20 °C/20 °C)0.93 g/mL at 25 °C (lit.)
Löslichkeit	(in ethanol)insoluble
Siedepunkt	196.00 to 198.00 °C. @ 760.00 mm Hg197-198 °C196-198 °C (lit.)
Brechungsindex	1.412-1.418n20/D 1.416(lit.)
Physical Description	sour, herbaceous, slightly green odour
Kovats Retention Index	968.4946947941954971.21762181017801781.71783
Schmelzpunkt	-41 °C
FEMA	3437 \| 3-METHYLPENTANOIC ACID
Flammpunkt	185 °F
Lagerbedingungen	Sealed in dry,Room Temperature
pKa (Säurekonstante)	pK1:4.766 (25°C)
Aggregatzustand	clear liquid
Wichte	0.930
Farbe	Colorless to Almost colorless
Geruch	at 1.00 % in dipropylene glycol. animal sharp acidic cheesy green fruity sweaty
Geruchsart	animal
Biologische Quelle	synthetic
JECFA Number	262
BRN	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 (Verteilungskoeffizient)	1.66
CAS Datenbank	105-43-1(CAS DataBase Reference)
NIST chemische Informationen	Pentanoic acid, 3-methyl-(105-43-1)
EPA chemische Informationen	Pentanoic acid, 3-methyl- (105-43-1)

Sicherheit & Vorschriften

GHS-Einstufung	This chemical does not meet GHS hazard criteria for 1.6% (24 of 1461) of reports.DangerH314 (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.
Regulatorische Informationen	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 Categories	Skin Corr. 1B (98.4%)
F	13
Wassergefährdungsklasse (WGK)	3
TSCA-Inventar-Status	TSCA listed
UN-Transportnummer	UN 3265 8/PG 2
Zollcode	29159080
R-Sätze (R)	34
Gefahrensymbole	C
hazard_note	Corrosive
Sicherheitshinweise (S)	26-36/37/39-45
Gefahrenklasse	8Skin Corr. 1B
Verpackungsgruppe	II

Anwendungen & Verwendung

Beschreibung

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

Occurrence

Reported 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).

Verwenden

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

Herstellung & Synthese

synthetische

From the diethylester of sec-butyl-malonic acid.