CAS 63721-05-1 Methyl 3,3-dimethyl-4-pentenoate (HCID 114129)

Names & identifiers

Preferred name: Methyl 3,3-dimethyl-4-pentenoate
IUPAC: methyl 3,3-dimethylpent-4-enoate
English name: Methyl 3,3-dimethylpent-4-enoate
Molecular formula: C8H14O2
Molecular weight: 142.2

Names & synonyms

Methyl 3,3-dimethylpent-4-enoate63721-05-1Methyl 3,3-dimethyl-4-pentenoate3,3-Dimethyl-4-pentenoic Acid Methyl Ester4-Pentenoic acid, 3,3-dimethyl-, methyl esterEINECS 264-431-83,3-Dimethyl-4-pentenoic acid, methyl esterDTXSID90281204N16OY62SKPenten-4-oic acid, 3,3-dimethyl, methyl esterDTXCID608120MKLKDUHMZCIBSJ-UHFFFAOYSA-

Show more names

3,3-Dimethyl-4-pentenoic acid methyl-4-pentenoateMethyl Ben PavilionMethyl 3,3-dimethylp3,3-DiMethyl-4-pentenoicChrysanthemum malathion creamMETHYL 3,3-DIMETHL-4-PENTENOATEmethyl 3，3-dimethyl-4-pentenate

EC 264-431-8RefChem:814637264-431-8InChI=1/C8H14O2/c1-5-8(2,3)6-7(9)10-4/h5H,1,6H2,2-4H3MFCD00075381UNII-4N16OY62SKSCHEMBL502135CHEMBL3182689

Database identifiers

CAS: 63721-05-1
PubChem CID: 114129
DTXSID: DTXSID9028120
ChEMBL: CHEMBL3182689
UNII: 4N16OY62SK
EC Number: 264-431-8
Nikkaji: J24.710C

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 4
Heavy atoms: 10
Formal charge: 0
Complexity: 136

Physicochemical properties

Boiling point: 59 °C · 59°C 4,4mm
Density: 0.899 · 0.899
refractive index: 1.423 · 1.423
Flash point: 107 °F · 107°F
storage temp.: 2 · Storage temp. 2-8°C
form: clear liquid
color: Colorless to Almost colorless
InChI: InChI=1S/C8H14O2/c1-5-8(2,3)6-7(9)10-4/h5H,1,6H2,2-4H3
InChIKey: MKLKDUHMZCIBSJ-UHFFFAOYSA-N
SMILES: C(OC)(=O)CC(C)(C)C=C
CAS DataBase Reference: 63721 · 63721-05-1(CAS DataBase Reference)
FDA UNII: 4 N16OY62SK · 4N16OY62SK
EPA Substance Registry System: 4 · 4-Pentenoic acid, 3,3-dimethyl-, methyl ester (63721-05-1)
Symbol(GHS): 2 · GHS02
Signal word: Warning
Hazard statements: 226 · H226
Precautionary statements: 210 · P210-P233-P240-P241+P242+P243-P280-P303+P361+P353-P370+P378-P403+P235-P501
Risk Statements: 10 · 10
Safety Statements: 16 · 16
RIDADR: 3272 · 3272
TSCA: TSCA listed
HazardClass: 3.2 · 3.2
PackingGroup: III
HS Code: 2916199590 · 2916199590
REACH Registrations: Inactive
Limited Quantities: 5 L · 5.0 L (1.3 gallons) (liquid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 4 items

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 69 reports by companies from 1 notifications to the ECHA C&L Inventory.

Hazard information

Regulatory Information · 2 items

Chemical: 4-Pentenoic acid, 3,3-dimethyl-, methyl ester

Status: No longer Valid Update: 15-12-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/10433

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

Safety data

tsca: TSCA listed
ridadr: 3272
hs_code: 2916199590
risk_code: 10
Signal word: Warning
Symbol(GHS): GHS02
safety_code: 16
hazard_class: 3.2
packing_group: III
Hazard statements: H226
Limited Quantities: 5.0 L (1.3 gallons) (liquid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
REACH Registrations: Inactive
Precautionary statements: P210-P233-P240-P241+P242+P243-P280-P303+P361+P353-P370+P378-P403+P235-P501

Chemistry & industry

Uses & manufacturing

General Manufacturing Information4-Pentenoic acid, 3,3-dimethyl-, methyl ester: ACTIVE

Applications

Uses3,3-Dimethyl-4-pentenoic acid methyl ester is a useful reactant and has been used in Heck reactions, electrophilic trifluoromethylthiolation of carbonyl compounds and in nickel-catalyzed 1,2-dialkylation of alkenyl carbonyl compounds.