4-Methyl-3-pentenoic acid
Basic information
- CAS
504-85-8- Standard SMILES
CC(C)=CCC(=O)O- InChIKey
CQJHAULYLJXJNL-UHFFFAOYSA-N- Molecular formula
- C6H10O2
- Average molar mass
- 114.14 g/mol
- Monoisotopic mass
- 114.06807956
Overview
4-methylpent-3-enoic acid is a methyl-branched chain fatty acid that is pent-3-enoic acid substituted by a methyl group at position 4. It has a role as a bacterial metabolite. It is a volatile organic compound, a monounsaturated fatty acid, a short-chain fatty acid and a methyl-branched fatty acid.
Names & identifiers
- Preferred name
- 4-Methyl-3-pentenoic acid
- IUPAC
- 4-methylpent-3-enoic acid
- English name
- 4-Methyl-3-pentenoic acid
- Molecular formula
- C6H10O2
- Molecular weight
- 114.14
Names & synonyms
4-methylpent-3-enoic acid4-Methyl-3-pentenoic acid504-85-8Pyroterebic acid3-Pentenoic acid, 4-methyl-3C9RW4Q8R44,4-DIMETHYL-3-BUTENOIC ACID4-METHYL-3-PENTEN-1-OIC ACIDCHEBI:143856DTXSID40198450Pyroterebate4-methyl-3-pentenoate
Show more names
RARECHEM AL BO 18034,4-Dimethylbut-3-enoic acidTIANFU-CHEM - 4-METHYL-3-PENTENOIC ACID
4-methylpent-3-enoateRefChem:99782DTXCID70120941610-536-2CQJHAULYLJXJNL-UHFFFAOYSA-NMFCD018462674-methylpent-3-enoicacid4-methyl-3-pentenoicaci
Database identifiers
- CAS
504-85-8- PubChem CID
- 68158
- DTXSID
DTXSID40198450- ChEBI
CHEBI:143856- UNII
- 3C9RW4Q8R4
- EC Number
- 610-536-2
- Nikkaji
- J11.809E
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 110
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Branched fatty acids [FA0102]
Flavoring AgentsEU Flavoring substances
Physicochemical properties
- Melting point
- 98 °C · 98 °C(Solv: ligroine (8032-32-4))
- Boiling point
- 208 ℃ · 208℃
- Density
- 0.987 · 0.987
- FLAVIS Number
- 8.1 · 08.100 | 4-Methylpent-3-enoic acid
- Flash point
- 105 ℃ · 105℃
- storage temp.
- 0 · Store at 0-8 °C
- pka
- 1 · pK1:4.60 (25°C)
- Appearance
- colorless liquid
- LogP
- 1.254 · 1.254 (est)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 3 C9RW4Q8R4 · 3C9RW4Q8R4
- Symbol(GHS)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory Information
Chemical: 3-Pentenoic acid, 4-methyl-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
3-Pentenoic acid, 4-methyl-: Does not have an individual approval but may be used under an appropriate group standard
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Downstream products
Additional notes
DefinitionChEBI: 4-methylpent-3-enoic acid is a methyl-branched chain fatty acid that is pent-3-enoic acid substituted by a methyl group at position 4. It has a role as a bacterial metabolite. It is a methyl-branched fatty acid, a volatile organic compound, a monounsaturated fatty acid and a short-chain fatty acid.
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…