(±)-2-Methylbuttersure

2-METHYLBUTANOIC ACID · FEMA 2695 · MethylbutyricAci · Methylbutyric acid · CARBOXYLIC ACID C5 · RARECHEM AL BO 0094 · DL-2-METHYBUTYRICACID · METHYLETHYL ACETIC ACID

https://huagongshe.com/de/chemical/8314

Molekülstruktur von (±)-2-Methylbuttersure

Identifikatoren & physikalische Daten

CAS No.	116-53-0
Summenformel	C5H10O2
Durchschnittliche Molmasse	102,13 g/mol
Monoisotopische Masse	102,06807956 g/mol
SMILES	CCC(C)C(=O)O
InChIKey	WLAMNBDJUVNPJU-UHFFFAOYSA-N
PubChem CID	8314
ChEMBL	CHEMBL1160012
ChEBI	CHEBI:37070
EC No.	204-145-2
DTXSID	DTXSID5021621
Lokaler Name	(±)-2-Methylbuttersure

Chemische & physikalische Eigenschaften

XLogP	1,2
Polarare Oberfläche (TPSA)	37,3
H-Brücken-Donoren	1
H-Brücken-Akzeptoren	2
Frei drehbare Bindungen	2
Schwere Atome	7
Formalladung	0
Komplexität	68
LogP (Verteilungskoeffizient)	1.18
Dichte	0.932-0.9360.936 g/mL at 25 °C(lit.)
Löslichkeit	45 mg/mL at 20 °C1 ml in 1 ml 95% alcohol (in ethanol)
Siedepunkt	176.00 to 177.00 °C. @ 760.00 mm Hg176 °C176-177 °C(lit.)
Brechungsindex	1.404-1.408n20/D 1.405(lit.)
Physical Description	LiquidSolidcolourless to pale yellow liquid
Kovats Retention Index	839842838866890818815869.5830819861846813829896886.285087886787587387987087686885785485887216821657166016481687169316581683167117001706166217031675168616551705
Collision Cross Section	123.6 Å² [M-H]- [CCS Type: DTBuffer gas: N2Ionization: ESI-Dataset: TOXCASTSource Identifier: DTXSID5021621]
Schmelzpunkt	-70°C
Dampfdruck	0.5 mm Hg ( 20 °C)
FEMA	2695 \| 2-METHYLBUTYRIC ACID
Flammpunkt	165 °F
pKa (Säurekonstante)	4.8(at 25℃)
CAS Datenbank	600-07-7(CAS DataBase Reference)
NIST chemische Informationen	2-Methylbutyric acid(600-07-7)
EPA chemische Informationen	Butanoic acid, 2-methyl-(600-07-7)

Sicherheit & Vorschriften

GHS-Einstufung	This chemical does not meet GHS hazard criteria for < 0.1% (1 of 1864) of reports.DangerH302 (99.8%): Harmful if swallowed [Warning Acute toxicity, oral]H312 (99.8%): Harmful in contact with skin [Warning Acute toxicity, dermal]H314 (> 99.9%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]H318 (83.6%): Causes serious eye damage [Danger Serious eye damage/eye irritation]P260, P264, P264+P265, P270, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1864 reports by companies from 20 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Reported as not meeting GHS hazard criteria per 1 of 1864 reports by companies.There are 19 notifications provided by 1863 of 1864 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: Butanoic acid, 2-methyl-Regulation (EC) No 1831/2003 (amended)Butanoic acid, 2-methyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Butanoic acid, 2-methyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)Status: Active Update: 24-11-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/241662-Methylbutyric acid: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and Categories	Met. Corr. 1 (100%)Acute Tox. 4 (100%)Skin Corr. 1C (100%)Eye Dam. 1 (100%)Acute Tox. 4 (99.8%)Skin Corr. 1B (> 99.9%)Eye Dam. 1 (83.6%)
F	13
Wassergefährdungsklasse (WGK)	1
UN-Transportnummer	UN 3265 8/PG 3
RTECS-Nr.	EK7897000
R-Sätze (R)	21/22-34
Gefahrensymbole	C
Sicherheitshinweise (S)	26-36/37/39-45
Gefahrenklasse	8
Verpackungsgruppe	III