Basic information
- CAS
816-73-9- Standard SMILES
C=C(C)COC(=O)C(C)C- InChIKey
SMCDNXLLJDMHQF-UHFFFAOYSA-N- Molecular formula
- C8H14O2
- Average molar mass
- 142.2 g/mol
- Monoisotopic mass
- 142.09937969
Overview
2-Methylallyl isobutyrate has been reported in Chamaemelum fuscatum with data available.
Names & identifiers
- Preferred name
- 2-Methylallyl isobutyrate
- IUPAC
- 2-methylprop-2-enyl 2-methylpropanoate
- English name
- 2-methylallyl isobutyrate
- Molecular formula
- C8H14O2
- Molecular weight
- 142.2
Names & synonyms
2-Methylallyl isobutyrate816-73-92-methylprop-2-enyl 2-methylpropanoateIsobutyric acid, 2-methylallyl esterPropanoic acid, 2-methyl-, 2-methyl-2-propenyl esterEINECS 212-437-6DTXSID1061158Propanoic acid, 2-methyl-, 2-methyl-2-propen-1-yl esterRefChem:475937DTXCID9048227212-437-6Methallylisobutyrat
Show more names
2-methyl-propanoic acid 2-methyl-2-propenyl esterPropanoic acid,2-methyl-, 2-methyl-2-propen-1-yl ester
2-METHYLPROP-2-EN-1-YL 2-METHYLPROPANOATESCHEMBL2608303SCHEMBL4673731DB-251600NS00038146
Database identifiers
- CAS
816-73-9- PubChem CID
- 69953
- DTXSID
DTXSID1061158- EC Number
- 212-437-6
- Nikkaji
- J193.204G
Properties
Computed structural properties
- XLogP
- 2.4
- 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 (Methylallyl isobutyrate) -> IFRA transparency List
Physicochemical properties
- Boiling point
- 152.5 °C · 152.5 °C
- Density
- 0.8884 g/cm3 · 0.8884 g/cm3
- LogP
- 2.371 · 2.371 (est)
- EWG's Food Scores
- 1 · 1
- EPA Substance Registry System
- 2 · 2-Methylallyl isobutyrate (816-73-9)
- Symbol(GHS)
- 2 · GHS02
- Signal word
- Warning
- Hazard statements
- 226 · H226
- TSCA
- TSCA listed
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 89 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory InformationChemical: Propanoic acid, 2-methyl-, 2-methyl-2-propenyl ester
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
Safety data
- tsca
- TSCA listed
- Signal word
- Warning
- Symbol(GHS)
- GHS02
- Hazard statements
- H226
Chemistry & industry
Uses & manufacturing
Use ClassificationFragrance Ingredients
General Manufacturing InformationPropanoic acid, 2-methyl-, 2-methyl-2-propen-1-yl ester: ACTIVE
Suppliers2 total
上海问彩新材料科技有限公司15721586846 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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