ChemicalBook CAS DataBase List 541-47-9

541-47-9

Name	3,3-Dimethylacrylic acid
CAS	541-47-9
EINECS(EC#)	208-782-7
Molecular Formula	C5H8O2
MDL Number	MFCD00004366
Molecular Weight	100.12
MOL File	541-47-9.mol

Synonyms

3,3-DIMETHTYLACRYLIC ACID 3,3-DIMETHYLACRYLIC ACID 3-METHYL-2-BUTENOIC ACID 3-METHYLBUT-2-ENOIC ACID 3-METHYLCROTONIC ACID AURORA 22781 BETA,BETA-DIMETHYLACRYLIC ACID B-METHYLCROTONIC ACID FEMA 3187 RARECHEM AL BE 0210 SENECIOIC ACID (CH3)2C=CHCOOH 2-Butenoicacid,3-methyl- 3,3-Dimethylacrylsαure 3-methyl-2-butenoicaci 3-Methyl-2-butensαure 3-methyl-buten-2-oic-acid 3-methyl-crotonicaci 3-Methylcrotonsαure beta,beta-Dimethacrylic acid

Chemical Properties

Melting point	65-70 °C (lit.)
Boiling point	194-195 °C (lit.)
density	0,969 g/cm³
FEMA	3187
refractive index	1.4226 (estimate)
Fp	93°C
storage temp.	Keep in dark place,Sealed in dry,Room Temperature
solubility	Chloroform (Slightly), Methanol (Slightly)
form	Solid
pka	pK1:5.12 (25°C)
color	Off-White to Pale Orange
Odor	at 1.00 % in propylene glycol. green phenolic dairy
Odor Type	phenolic
Water Solubility	Soluble in water, and methanol.
JECFA Number	1204
BRN	1720305
InChI	1S/C5H8O2/c1-4(2)3-5(6)7/h3H,1-2H3,(H,6,7)
InChIKey	YYPNJNDODFVZLE-UHFFFAOYSA-N
SMILES	C\C(C)=C\C(O)=O
LogP	1.35
CAS DataBase Reference	541-47-9(CAS DataBase Reference)
NIST Chemistry Reference	2-Butenoic acid, 3-methyl-(541-47-9)
EPA Substance Registry System	541-47-9(EPA Substance)

Safety Data

Symbol(GHS)	GHS05,GHS07
Signal word	Danger
Hazard statements	H315-H318-H335
Precautionary statements	P261-P264-P271-P280-P302+P352-P305+P351+P338
Hazard Codes	Xi,C
Risk Statements	R37/38:Irritating to respiratory system and skin . R41:Risk of serious damage to eyes. R34:Causes burns. less more
Safety Statements	S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice . S36/37/39:Wear suitable protective clothing, gloves and eye/face protection . S45:In case of accident or if you feel unwell, seek medical advice immediately (show label where possible) . S27:Take off immediately all contaminated clothing . less more
RIDADR	UN3261
WGK Germany	1
RTECS	GQ5425000
F	21
TSCA	Yes
REACH Registrations	Active
HazardClass	8
HS Code	29161900
Storage Class	11 - Combustible Solids
Hazard Classifications	Eye Dam. 1 Skin Irrit. 2 STOT SE 3

Raw materials And Preparation Products

Hazard Information

Description

May be prepared by the action of alkalis or bases on the ester of α-bromoisovaleric acid; by condensation of acetone with malonic acid or bromoacetic ester; by oxidation of mesityl oxide with sodium hypochlorite.

Chemical Properties

3-Methylcrotonic acid has green, phenolic, dairy aroma

Chemical Properties

White to brown crystal

Occurrence

Reported found in the rhizomes of Senecio kaempferi Seib.; the corresponding ester occurs naturally in waste wort. Also reported found in raspberries, wheat bread, cocoa, coffee, black tea, Arctic bramble, and green and roasted maté.

Uses

Chemical Intermediates.

Definition

ChEBI: A methyl-branched fatty acid that is but-2-enoic acid bearing a methyl substituent at position 3.

Preparation

By the action of alkalis or bases on the ester of α-bromoisovaleric acid; by condensation of acetone with malonic acid or bromoacetic ester; by oxidation of mesityl oxide with sodium hypochlorite.

Synthesis Reference(s)

Journal of the American Chemical Society, 71, p. 3214, 1949 DOI: 10.1021/ja01177a079
Organic Syntheses, Coll. Vol. 3, p. 302, 1955
Tetrahedron Letters, 36, p. 2469, 1995 DOI: 10.1016/0040-4039(95)00285-K

Purification Methods

Crystallise the acid from hot water or pet ether (b 60-80o). [Beilstein 2 IV 1555.]

Material Safety Data Sheet(MSDS)

Spectrum Detail

Well-known Reagent Company Product Information

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