CAS 107-86-8 3-Methyl-2-butenal (HCID 61020)

Substructure search Find similar structures

Basic information

CAS: 107-86-8
Standard SMILES: CC(C)=CC=O
InChIKey: SEPQTYODOKLVSB-UHFFFAOYSA-N
Molecular formula: C5H8O
Average molar mass: 84.12 g/mol
Monoisotopic mass: 84.05751487

Names & identifiers

Preferred name: 3-Methyl-2-butenal
IUPAC: 3-methylbut-2-enal
English name: 3-Methyl-2-butenal
Molecular formula: C5H8O
Molecular weight: 84.12

Names & synonyms

3-Methyl-2-butenal3-Methylbut-2-enal107-86-8Senecialdehyde3-Methylcrotonaldehyde3,3-DimethylacroleinSenecioaldehyde2-BUTENAL, 3-METHYL-Crotonaldehyde, 3-methyl-beta-Methylcrotonaldehydebeta,beta-Dimethylacrolein3,3-Dimethyl-acrylaldehyde

Show more names

PRENALFEMA 36463-methyl-but-2-enal-2-butenaL3-methyl-2-butena

beta,beta-Dimethylacrylic aldehydeFEMA No. 3646DTXSID80296062JZ2B60W76NSC-149164DTXCID509606CHEBI:15825RefChem:884868

Database identifiers

CAS: 107-86-8
PubChem CID: 61020
DTXSID: DTXSID8029606
ChEMBL: CHEMBL453815
ChEBI: CHEBI:15825
UNII: 2JZ2B60W76
EC Number: 203-527-6
Nikkaji: J9.338F

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 6
Formal charge: 0
Complexity: 68

Physicochemical properties

Melting point: -20 °C · -20°C
Boiling point: 133 · 133-135 °C (lit.)
Density: 0.878 g/mL · 0.878 g/mL at 20 °C 0.872 g/mL at 25 °C (lit.)
vapor pressure: 7 mm · 7 mm Hg ( 20 °C)
refractive index: 20 · n20/D 1.462(lit.)
FEMA: 3646 · 3646 | 3-METHYL-2-BUTENAL
FLAVIS Number: 5.124 · 05.124 | 3-Methylcrotonaldehyde
Flash point: 93 °F · 93 °F
storage temp.: 2 · 2-8°C
solubility: soluble
form: Liquid
color: Clear colorless to light yellow
Odor: 1 % · at 1.00 % in dipropylene glycol. sweet fruity pungent brown nutty almond cherry
Odor Type: fruity
biological source: synthetic
Water Solubility: soluble

Safety & regulation

Safety data

F: 9-13-23
wgk: 2
tsca: TSCA listed
ridadr: UN 1989 3/PG 3
hs_code: 29121900
risk_code: 10-22-37/38-41-43-36/37/38-34-20/22-20/21/22
Signal word: Danger
Symbol(GHS): GHS02,GHS05,GHS06
hazard_code: Xn,Xi,C
safety_code: 26-36-37/39-16-45-36/37/39
hazard_class: 3
Storage Class: 3 - Flammable liquids
packing_group: III
Hazard statements: H226-H302-H314-H317-H331
Limited Quantities: 1.0 L (0.3 gallons) (liquid) or 1 Kg (2.2 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
REACH Registrations: Active
Hazard Classifications: Acute Tox. 3 InhalationAcute Tox. 4 OralEye Dam. 1Flam. Liq. 3Skin Corr. 1BSkin Sens. 1
Precautionary statements: P210-P280-P301+P312-P303+P361+P353-P304+P340+P310-P305+P351+P338

Chemistry & industry

Applications · 3 items

Description3-Methyl-2-butenal has an almond odor.

Uses3-Methyl-2-butenal is used in small quantities as food flavor in alcoholic beverages, chewing gums, confection frosting, frozen dairy, fruit ice, gelatin pudding, hard and soft candy and jam jelly. Used in daily flavor, and cosmetic flavor in perfumes. A starting material for the synthesis of vitamin A.

General Description3-Methylcrotonaldehyde is an α, β-unsaturated aldehyde. Electrochemical dimerization of 3-methylcrotonaldehyde was reported. The hydrogenation of 3-methylcrotonaldehyde over Ru, Pt and Rh was investigated.