Basic information
- CAS
56922-73-7- Standard SMILES
CC(C)=CC(=O)OCCC(C)C- InChIKey
DBGLRAHCYJTYEH-UHFFFAOYSA-N- Molecular formula
- C10H18O2
- Average molar mass
- 170.25 g/mol
- Monoisotopic mass
- 170.13067981
Overview
Isopentyl 3-methyl-2-butenoate is a fatty acid ester.
Names & identifiers
- Preferred name
- 2-Butenoic acid, 3-methyl-, 3-methylbutyl ester
- IUPAC
- 3-methylbutyl 3-methylbut-2-enoate
- English name
- iso-Amyl-senecioate
- Molecular formula
- C10H18O2
- Molecular weight
- 170.25
Names & synonyms
3-methylbutyl 3-methylbut-2-enoateIsopentyl 3-methyl-2-butenoate56922-73-7Isoamyl senecioate2-Butenoic acid, 3-methyl-, 3-methylbutyl esterEINECS 260-438-5AI3-33688DTXSID3069142RefChem:468034DTXCID7042140260-438-5ISO-AMYL-SENECIOATE
Show more names
3-Methyl-2-butenoic acid, 3-methylbutyl esterIso-amyl senecioateSCHEMBL15482767CHEBI:180210Isopentyl 3-methyl-2-butenoate #GCA92273LMFA07010918AKOS006241630
Database identifiers
- CAS
56922-73-7- PubChem CID
- 92570
- DTXSID
DTXSID3069142- ChEBI
CHEBI:180210- EC Number
- 260-438-5
- Nikkaji
- J267.137I
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 165
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701]
Boiling Point197.00 to 199.00 °C. @ 760.00 mm Hg
Physicochemical properties
- Boiling point
- 105 · 105-107 °C(Press: 22 Torr)
- Density
- 0.891 · 0.891±0.06 g/cm3(Predicted)
- LogP
- 3.597 · 3.597 (est)
- EPA Substance Registry System
- 2 · 2-Butenoic acid, 3-methyl-, 3-methylbutyl ester (56922-73-7)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 227 · H227-H319-H335-H315
- Precautionary statements
- 210 · P210-P280-P370+P378-P403+P235-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
- 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
This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.
Warning
H227 (50%): Combustible liquid [Warning Flammable liquids]
P210, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: 2-Butenoic acid, 3-methyl-, 3-methylbutyl ester
2-Butenoic acid, 3-methyl-, 3-methylbutyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Hazard Classes and CategoriesFlam. Liq. 4 (50%)
Safety data
- tsca
- TSCA listed
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H227-H319-H335-H315
- Precautionary statements
- P210-P280-P370+P378-P403+P235-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
Uses & manufacturing
General Manufacturing Information2-Butenoic acid, 3-methyl-, 3-methylbutyl ester: INACTIVE
Upstream & downstream products
Upstream raw materials
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]
Additional notes
DefinitionChEBI: Isopentyl 3-methyl-2-butenoate is a fatty acid ester.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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