3-methylcrotonaldehyde

Description

3-Methyl-2-butenal is identified by CAS 107-86-8, molecular formula C5H8O and molecular weight 84.06 g/mol. UNII 2JZ2B60W76; ChEBI 15825; InChIKey SEPQTYODOKLVSB-UHFFFAOYSA-N. Boiling Point: 134 °C; Boiling Point: 136 °C; Boiling Point: 133-135 °C.

Identification

CAS Registry Number	107-86-8
PubChem CID	61020
Molecular formula	C5H8O
Molecular weight	84.06 g/mol
IUPAC name	3-methylbut-2-enal
InChIKey	SEPQTYODOKLVSB-UHFFFAOYSA-N
UNII (FDA)	2JZ2B60W76
ChEBI ID	CHEBI:15825
FEMA number	3646
JECFA number	1202

Computed Descriptors

Molecular Weight	84.12
XLogP3	1.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Exact Mass	84.057514874
Monoisotopic Mass	84.057514874
Topological Polar Surface Area	17.1
Heavy Atom Count	6
Formal Charge	0

Physical & Chemical Properties

Boiling Point	134 °C
Boiling Point	136 °C
Boiling Point	133-135 °C
Melting Point	-20 °C
Flash Point	37 °C
Density	0.9 g/cm³
Density	0.870-0.875
Vapor Pressure	5.6 [mmHg]
LogP	0.53
Autoignition Temperature	145 °C

Physical description & handling notes

• Colorless to yellow liquid with a pungent odor; [ICSC] Colorless liquid; [Alfa Aesar MSDS]
• Liquid
• COLOURLESS-TO-YELLOW LIQUID WITH PUNGENT ODOUR.
• Colourless liquid; almond, mild-buttery aroma
• slightly
• Solubility in water, g/100ml at 20 °C: 11 (good)

Regulatory Status

Regulatory & Food Contact	EU Flavoring substances FDA Substance added to food: FLAVORING AGENT OR ADJUVANT Flavoring Agents FLAVOURING_AGENT: Flavouring Agent Almond, Roasted No safety concern at current levels of intake when used as a flavouring agent

GHS Hazard Classification

Reported hazard statements	H226 (100%), H302 (100%), H314 (99.7%), H317, H318 (89.1%), H331, H370, H372

Documented Uses

• Used as a flavoring agent; [FDA] Used to make citral and other chemicals and for the reconstitution of essential oils and other natural products; [OECD SIDS: IUCLID Data Set]
• Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
• Flavoring Agents -> JECFA Flavorings Index

Synonyms

3-Methyl-2-butenal; 3-Methylbut-2-enal; 107-86-8; Senecialdehyde; 3-Methylcrotonaldehyde; 3,3-Dimethylacrolein; Senecioaldehyde; 2-BUTENAL, 3-METHYL-; Crotonaldehyde, 3-methyl-; beta-Methylcrotonaldehyde; beta,beta-Dimethylacrolein; 3,3-Dimethyl-acrylaldehyde; beta,beta-Dimethylacrylic aldehyde; FEMA No. 3646; DTXSID8029606; 2JZ2B60W76

Frequently Asked Questions

What are the CAS number and molecular formula of 3-Methyl-2-butenal?

CAS 107-86-8; molecular formula C5H8O; molecular weight 84.06 g/mol.

What other names is 3-Methyl-2-butenal known by?

3-Methyl-2-butenal, 3-Methylbut-2-enal, 107-86-8, Senecialdehyde, 3-Methylcrotonaldehyde, 3,3-Dimethylacrolein.

What is the regulatory status of 3-Methyl-2-butenal?

Documented regulatory listings: EU Flavoring substances; FDA Substance added to food: FLAVORING AGENT OR ADJUVANT; Flavoring Agents.

Is 3-Methyl-2-butenal classified as hazardous?

Hazard statements reported: H226, H302, H314, H317, H318.

What are the key physical properties of 3-Methyl-2-butenal?

Boiling Point: 134 °C; Boiling Point: 136 °C; Boiling Point: 133-135 °C; Melting Point: -20 °C.

Facts on this page are taken from PubChem (US National Library of Medicine) and Wikidata. Grade-specific data — assay, moisture, particle size, packaging, shelf life — is issued per batch on the COA and is not published here.