4-Methyl-pent-2-enoic acid

HCID 112103

Notes Reactions

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Basic information

CAS: 10321-71-8
Standard SMILES: CC(C)C=CC(=O)O
InChIKey: QAOXMQCWUWZZNC-UHFFFAOYSA-N
Molecular formula: C6H10O2
Average molar mass: 114.14 g/mol
Monoisotopic mass: 114.06807956

Names & identifiers

Preferred name: 4-Methyl-pent-2-enoic acid
IUPAC: 4-methylpent-2-enoic acid
English name: 4-Methyl-2-pentenoic acid
Molecular formula: C6H10O2
Molecular weight: 114.14

Names & synonyms

4-methyl-pent-2-enoic acidisohexenoic acidPregabalin Impurity 170SCHEMBL43207SCHEMBL3614963SCHEMBL6448562AKOS028108486DB-040431NS00021457(E)-4-Methylpent-2-enoic acid2-Pentenoic acid, 4-methyl-SKL704

Show more names

FEMA 4180-2-pentenoic Acid4-methyl-2-pentenoicaciMethyl-2-pentenoic acid4-Methyl-2-pentenoic acid4-Methylpent-2-enoicacid97%

Database identifiers

CAS: 10321-71-8
PubChem CID: 112103
DTXSID: DTXSID3065035

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 8
Formal charge: 0
Complexity: 103

Experimental & physicochemical properties

SpringerMaterials PropertiesOptical coefficient

Physicochemical properties

Melting point: 35 °C · 35°C
Boiling point: 108 °C · 108 °C (15 mmHg)
Density: 0 · 0,955 g/cm3
refractive index: 1.447 · 1.447-1.449
FEMA: 4180 · 4180 | 4-METHYLPENT-2-ENOIC ACID
FLAVIS Number: 8.099 · 08.099 | 4-Methylpent-2-enoic acid
Flash point: 100 ° · >100°(212°F)
storage temp.: Refrigerator
pka: 1 · pK1:4.70 (25°C)
form: clear liquid
color: Colorless to Light yellow to Light orange
Odor: 1 % · at 1.00 % in propylene glycol. fatty fruity black tea
Odor Type: fatty
Water Solubility: Slightly soluble in water. Soluble in acetone, ether, ethanol.
JECFA Number: 1818 · 1818
LogP: 1.68 · 1.68
CAS DataBase Reference: 10321 · 10321-71-8(CAS DataBase Reference)
Substances Added to Food (formerly EAFUS): 4 · 4-METHYLPENT-2-ENOIC ACID
FDA UNII: 664 UX09YV9 · 664UX09YV9
EPA Substance Registry System: 2 · 2-Pentenoic acid, 4-methyl- (10321-71-8)
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314-H318
Precautionary statements: 260 h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a · P260h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a
Hazard Codes: C,Xi
Risk Statements: 34 · 34-22-36
Safety Statements: 45 · 45-36/37/39-26
RIDADR: 3265 · 3265
Hazard Note: Irritant
TSCA: TSCA listed
HazardClass: 8 · 8
PackingGroup: III
HS Code: 2916199590 · 2916199590

Safety & regulation

Safety data

tsca: TSCA listed
ridadr: 3265
hs_code: 2916199590
risk_code: 34-22-36
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: C,Xi
hazard_note: Irritant
safety_code: 45-36/37/39-26
hazard_class: 8
packing_group: III
Hazard statements: H314-H318
Precautionary statements: P260h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a