Basic information
- CAS
50652-80-7- Standard SMILES
CCCC(C)=CC(=O)OC- InChIKey
FTNNIIIFSINEIF-UHFFFAOYSA-N- Molecular formula
- C8H14O2
- Average molar mass
- 142.2 g/mol
- Monoisotopic mass
- 142.09937969
Names & identifiers
- Preferred name
- Methyl 3-methyl-2-hexenoate
- IUPAC
- methyl 3-methylhex-2-enoate
- English name
- 3-Methyl-2-hexenoic acid methyl ester
- Molecular formula
- C8H14O2
- Molecular weight
- 142.2
Names & synonyms
50652-80-7Methyl 3-methyl-2-hexenoateDTXSID80341584RefChem:815563DTXCID00292665methyl 3-methylhex-2-enoate2-Hexenoic acid, 3-methyl-, methyl ester3-Methyl-2-hexenoic acid methyl esterSCHEMBL1291705AKOS017437631DB-262410Methyl (Z)-3-methylhex-2-enoate and Methyl (E)-3-methylhex-2-enoate
Database identifiers
- CAS
50652-80-7- PubChem CID
- 574152
- DTXSID
DTXSID80341584- EC Number
- 463-510-6、610-558-2
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 136
Experimental & physicochemical properties
FragrancesFragrance Ingredient (3-Methyl-2-hexenoic acid methyl ester) -> IFRA transparency List
Physicochemical properties
- LogP
- 2.931 · 2.931 (est)
- Symbol(GHS)
- 2 · GHS02
- Signal word
- Warning
- Hazard statements
- 226 · H226
- REACH Registrations
- Active
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 24 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory InformationREACH registered substance: Methyl (Z)-3-methylhex-2-enoate and Methyl (E)-3-methylhex-2-enoate (EC: 463-510-6)
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS02
- Hazard statements
- H226
- REACH Registrations
- Active
Chemistry & industry
Uses & manufacturing
Use ClassificationFragrance Ingredients
Suppliers1 total
XIAMEN AMITY INDUSTRY AND TRADE CO., LTD.+8618950047208 · [email protected]
Related reactions
1 records
Compound notes
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