Basic information
- CAS
5187-71-3- Standard SMILES
C=CCC(C)C=O- InChIKey
RCQKLWAPRHHRNN-UHFFFAOYSA-N- Molecular formula
- C6H10O
- Average molar mass
- 98.14 g/mol
- Monoisotopic mass
- 98.07316494
Names & identifiers
- Preferred name
- 2-Methylpent-4-enal
- IUPAC
- 2-methylpent-4-enal
- English name
- 2-METHYL-PENT-4-ENAL
- Molecular formula
- C6H10O
- Molecular weight
- 98.14
Names & synonyms
2-Methyl-4-pentenal2-methylpent-4-enal5187-71-3DTXSID90966202RefChem:476135DTXCID20839076966-064-52-METHYL-PENT-4-ENAL4-Pentenal, 2-methyl-2-Methyl-4-pentenal #SCHEMBL548844SCHEMBL680097
Show more names
SCHEMBL1414105CHEBI:173330AKOS006290859DA-25871NS00010716EN300-2964850
Database identifiers
- CAS
5187-71-3- PubChem CID
- 521355
- DTXSID
DTXSID90966202- ChEBI
CHEBI:173330- EC Number
- 966-064-5
- Nikkaji
- J129.683C
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 3
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 66
Experimental & physicochemical properties
Kovats Retention Index
776.3；798
792.8
1141；1141；1141
Physicochemical properties
- Melting point
- -78 °C · -78°C (estimate)
- Boiling point
- 133.68 °C · 133.68°C (estimate)
- Density
- 0.8483 · 0.8483 (estimate)
- refractive index
- 1.4276 · 1.4276 (estimate)
- LogP
- 1.467 · 1.467 (est)
Safety & regulation
GHS classification
GHS Classification
Danger
H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 1 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.
Hazard information
Hazard Classes and CategoriesFlam. Liq. 2 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm；Extracellular
Applications
Uses2-Methyl-pent-4-enal can be used to study the chemical constituents of cucumber.
Upstream & downstream products
Upstream raw materials
Suppliers3 total
赛纳斯特化学（欢迎点击联系）021-60343070
BOC Sciences[email protected]
湖州浦瑞生物医药技术有限公司+86-0572-2745768 +86-13816075732 · [email protected]
Additional notes
DefinitionChEBI: 2-Methyl-4-pentenal is an organooxygen compound.
Related reactions
4 records
Compound notes
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