CAS 107-86-8PubChem CID 61020
3-Methyl-2-butenal
3-methylbut-2-enal is an enal consisting of but-2-ene with a methyl substituent at position 3 and an oxo group at position 1. It has a role as a metabolite. It is functionally related to a 3-methylbut-2-enoic acid. — ChEBI
- IUPAC name
- 3-methylbut-2-enal
- Molecular formula
- C5H8O
- Molecular weight
- 84.12 g/mol
- Exact mass
- 84.057514874 Da
- XLogP3
- 1.2
- Topological polar surface area
- 17.1 Ų
- Hydrogen-bond donors
- 0
- Hydrogen-bond acceptors
- 1
- Covalent units
- 1
- Defined stereocentres
- 0
Also known as
Senecialdehyde3-Methylcrotonaldehyde3,3-DimethylacroleinSenecioaldehyde2-BUTENAL, 3-METHYL-Crotonaldehyde, 3-methyl-beta-Methylcrotonaldehydebeta,beta-Dimethylacrolein
16 more reported names
3,3-Dimethyl-acrylaldehydebeta,beta-Dimethylacrylic aldehydeFEMA No. 36462JZ2B60W76NSC-149164CHEBI:15825RefChem:884868203-527-6Prenal3-methyl-2-buten-1-al3,3-Dimethylacrylaldehyde.beta.-MethylcrotonaldehydeNSC 149164.beta.,.beta.-Dimethylacrolein3-methyl-but-2-enal3-methyl-2-butenaldehyde
External database identifiers
- ChEBI:CHEBI:15825
- ChEMBL:CHEMBL453815
- EPA DTXSID:DTXSID8029606
- PubMed:22894346
- PubMed:22690152
- PubMed:22142281
- PubMed:21424004
- PubMed:21344078
- PubMed:20807998
- PubMed:19785114
- PubMed:19580314
- PubMed:19000159
- PubMed:18806949
- PubMed:18335443
- PubMed:17919000
Evidence from additional scientific databases
EMBL-EBI ChEBI
Exact identifier matchCHEBI:15825
3-methylbut-2-enal
An enal consisting of but-2-ene with a methyl substituent at position 3 and an oxo group at position 1.
- Formula
- C5H8O
- Average mass
- 84.118 g/mol
- Monoisotopic mass
- 84.05751 Da
- Formal charge
- 0
- enal — is a (CHEBI:51688)
- metabolite — has role (CHEBI:25212)
- 3-methylbut-2-enoic acid — has functional parent (CHEBI:37127)
- metabolite — has role (CHEBI:25212)
- enal — is a (CHEBI:51688)
Additional curated names
3-methylbut-2-enal3,3-Dimethylacrolein3,3-Dimethyl-acrylaldehyde3-Methyl-2-butenal3-Methylbut-2-enal3-MethylcrotonaldehydePrenalSenecialdehydeSenecioaldehydebeta-Methylcrotonaldehydebeta,beta-Dimethylacrolein
Cross-references from this source
- CAS: 107-86-8 — KEGG COMPOUND
- CAS: 107-86-8 — ChemIDplus
- CAS: 107-86-8 — NIST Chemistry WebBook
- REGISTRY_NUMBER: 1734740 — Reaxys
- MANUAL_X_REF: C07330 — KEGG COMPOUND
- MANUAL_X_REF: HMDB0012157 — HMDB
- MANUAL_X_REF: PRENAL — MetaCyc
Mapped by: Exact CAS cross-reference in the ChEBI compound record. Source updated: 2018-06-15. Retrieved: 2026-08-31. Open source record
NIH PubChem PUG-View
Exact identifier match61020
Attributed physical-property, hazard, environmental and use annotations.
- Autoignition Temperature: 145 °C Source: ILO-WHO International Chemical Safety Cards (ICSCs)
- Boiling Point: 134 °C Source: Human Metabolome Database (HMDB)
- Boiling Point: 136 °C Source: ILO-WHO International Chemical Safety Cards (ICSCs)
- Boiling Point: 133-135 °C Source: Joint FAO/WHO Expert Committee on Food Additives (JECFA)
- Density: 0.9 g/cm³ Source: ILO-WHO International Chemical Safety Cards (ICSCs)
- Density: Relative density of the vapour/air-mixture at 20 °C (air = 1): 1.01 Source: ILO-WHO International Chemical Safety Cards (ICSCs)
- Density: 0.870-0.875 Source: Joint FAO/WHO Expert Committee on Food Additives (JECFA)
- Flash Point: 37 °C Source: ILO-WHO International Chemical Safety Cards (ICSCs)
- LogP: 0.53 Source: ILO-WHO International Chemical Safety Cards (ICSCs)
- Melting Point: -20 °C Source: ILO-WHO International Chemical Safety Cards (ICSCs)
- Physical Description: Colorless to yellow liquid with a pungent odor; [ICSC] Colorless liquid; [Alfa Aesar MSDS] Source: Haz-Map, Information on Hazardous Chemicals and Occupational Diseases
- Physical Description: Liquid Source: Human Metabolome Database (HMDB)
- Physical Description: COLOURLESS-TO-YELLOW LIQUID WITH PUNGENT ODOUR. Source: ILO-WHO International Chemical Safety Cards (ICSCs)
- Physical Description: Colourless liquid; almond, mild-buttery aroma Source: Joint FAO/WHO Expert Committee on Food Additives (JECFA)
- Refractive Index: 1.458-1.464 Source: Joint FAO/WHO Expert Committee on Food Additives (JECFA)
- Solubility: slightly Source: Human Metabolome Database (HMDB)
- Solubility: Solubility in water, g/100ml at 20 °C: 11 (good) Source: ILO-WHO International Chemical Safety Cards (ICSCs)
- Solubility: Slightly soluble in water; soluble in fats Source: Joint FAO/WHO Expert Committee on Food Additives (JECFA)
- Solubility: soluble (in ethanol) Source: Joint FAO/WHO Expert Committee on Food Additives (JECFA)
- Vapor Pressure: 5.6 [mmHg] Source: Haz-Map, Information on Hazardous Chemicals and Occupational Diseases
- Vapor Pressure: Vapor pressure, kPa at 20 °C: 0.75 Source: ILO-WHO International Chemical Safety Cards (ICSCs)
- Exposure Routes: The substance can be absorbed into the body by inhalation of its vapour and by ingestion. Source: ILO-WHO International Chemical Safety Cards (ICSCs)
- Signal: Danger Source: European Chemicals Agency (ECHA)
- GHS Hazard Statements: H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]; H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]; H314 (99.7%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]; H317 (> 99.9%): May cause an allergic skin reaction [Warning Sensitization, Skin]; H318 (89.1%): Causes serious eye damage [Danger Serious eye damage/eye irritation]; H331 (> 99.9%): Toxic if inhaled [Danger Acute toxicity, inhalation] Source: European Chemicals Agency (ECHA)
- Precautionary Statement Codes: P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P321, P330, P333+P317, P362+P364, P363, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement) Source: European Chemicals Agency (ECHA)
- ECHA C&L Notifications Summary: Aggregated GHS information provided per 1699 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.; 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. Source: European Chemicals Agency (ECHA)
- Signal: Danger Source: NITE-CMC
- GHS Hazard Statements: H226: Flammable liquid and vapor [Warning Flammable liquids]; H302: Harmful if swallowed [Warning Acute toxicity, oral]; H314: Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]; H317: May cause an allergic skin reaction [Warning Sensitization, Skin]; H318: Causes serious eye damage [Danger Serious eye damage/eye irritation]; H331: Toxic if inhaled [Danger Acute toxicity, inhalation]; H370: Causes damage to organs [Danger Specific target organ toxicity, single exposure]; H372: Causes damage to organs through prolonged or repeated exposure [Danger Specific target organ toxicity, repeated exposure]; H402: Harmful to aquatic life [Hazardous to the aquatic environment, acute hazard]; H412: Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard] Source: NITE-CMC
- Precautionary Statement Codes: P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P308+P316, P316, P317, P319, P321, P330, P333+P317, P362+P364, P363, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement) Source: NITE-CMC
- Sources/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] Source: Haz-Map, Information on Hazardous Chemicals and Occupational Diseases
Mapped by: Existing checksum-valid CAS to unique PubChem CID match. Retrieved: 2026-08-31. Open source record
Scientific classifications and hazard annotations provide context and do not replace the market-specific regulatory decision shown above.
Additional source coverage and match status
| Source | Result | Checked |
|---|---|---|
| EMBL-EBI ChEBI | Exact match | 2026-08-31 |
| NIH PubChem PUG-View | Exact match | 2026-08-31 |
A recorded no-match is useful evidence that the source was checked; it is not a claim that the substance does not exist elsewhere.
Retrieved from NIH PubChem on 2026-08-31 by checksum-valid CAS matching. Chemical properties do not replace the regulatory decision on this page.