2-Ethyl-2-methylbutyric acid

HCID 29846

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Basic information

CAS: 19889-37-3
Standard SMILES: CCC(C)(CC)C(=O)O
InChIKey: LHJPKLWGGMAUAN-UHFFFAOYSA-N
Molecular formula: C7H14O2
Average molar mass: 130.18 g/mol
Monoisotopic mass: 130.09937969

Overview

2-ethyl-2-methyl-butanoic acid is a methyl-branched fatty acid.

Names & identifiers

Preferred name: 2-Ethyl-2-methylbutyric acid
IUPAC: 2-ethyl-2-methylbutanoic acid
English name: 2-Methyl-2-ethylbutyric acid
Molecular formula: C7H14O2
Molecular weight: 130.18

Names & synonyms

2-Ethyl-2-methylbutanoic acid19889-37-3Butanoic acid, 2-ethyl-2-methyl-2-ETHYL-2-METHYLBUTYRIC ACID2-Methyl-2-ethylbutyric acid2-ethyl-2-methyl butanoic acidButyric acid, 2-ethyl-2-methyl-EINECS 243-402-32A3027H97LDTXSID7051840RefChem:471770DTXCID8030396

Show more names

RARECHEM AL BO 06112-Methyl-2-ethylbuty2-methyl-2-ethylbutyricacidalpha-ethyl-alpha-methylbutyricacid2-Ethyl-2-methylbutyric acid (EMBA)

243-402-32-Methyl-2-ethylbutanoic acid2-ethyl-2-methyl-butanoic acidMFCD000556492-Ethyl-2-methylbutanoicacid2-ethyl-2-methyl-butanoicaciUNII-2A3027H97LLMFA01020146

Database identifiers

CAS: 19889-37-3
PubChem CID: 29846
DTXSID: DTXSID7051840
ChEBI: CHEBI:180006
UNII: 2A3027H97L
EC Number: 243-402-3
Nikkaji: J108.727D

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 9
Formal charge: 0
Complexity: 103

Experimental & physicochemical properties

LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Branched fatty acids [FA0102]

Collision Cross Section130.5 Å² [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID7051840]

Physicochemical properties

Melting point: -20 °C · <-20 °C
Boiling point: 210.1 °C · 210.1°C (estimate)
Density: 0.9221 · 0.9221 (rough estimate)
refractive index: 1.432 · 1.4320
storage temp.: Sealed in dry,Room Temperature
pka: 5 · 5.00±0.15(Predicted)
Appearance: Light yellow to yellow Liquid
Henry's Law Constant: 4.3 · 4.3×100 mol/(m3Pa) at 25℃, Zhang et al. (2010)
FDA UNII: 2 A3027H97L · 2A3027H97L
EPA Substance Registry System: 2 · Butanoic acid, 2-ethyl-2-methyl- (19889-37-3)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 280 · P280-P301+P312-P305+P351+P338
TSCA: TSCA listed
HS Code: 2915907098 · 2915907098
Toxicity: 50 · rat,LD50,oral,> 500uL/kg (0.5mL/kg),BEHAVIORAL: ATAXIABEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY),National Technical Information Service. Vol. OTS0543350,
REACH Registrations: Inactive

Safety & regulation

GHS classification

GHS Classification · 3 items

This chemical does not meet GHS hazard criteria for 96.5% (55 of 57) of all reports.

Not Classified

Aggregated GHS information provided per 57 reports by companies from 3 notifications to the ECHA C&L Inventory.

Hazard information

Regulatory Information · 2 items

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Status: No longer Valid Update: 04-05-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/18663

Hazard Classes and CategoriesNot Classified

Safety data

tsca: TSCA listed
hs_code: 2915907098
Toxicity: rat,LD50,oral,> 500uL/kg (0.5mL/kg),BEHAVIORAL: ATAXIABEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY),National Technical Information Service. Vol. OTS0543350,
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
REACH Registrations: Inactive
Precautionary statements: P280-P301+P312-P305+P351+P338