Basic information
- CAS
2412-80-8- Standard SMILES
COC(=O)CCC(C)C- InChIKey
KBCOVKHULBZKNY-UHFFFAOYSA-N- Molecular formula
- C7H14O2
- Average molar mass
- 130.18 g/mol
- Monoisotopic mass
- 130.09937969
Names & identifiers
- Preferred name
- Methyl 4-methylvalerate
- IUPAC
- methyl 4-methylpentanoate
- English name
- FEMA 2721
- Molecular formula
- C7H14O2
- Molecular weight
- 130.18
Names & synonyms
METHYL 4-METHYLPENTANOATEMethyl 4-methylvalerate2412-80-8Methyl isocaproateMethyl isohexanoatePentanoic acid, 4-methyl-, methyl esterMethyl isobutylacetateValeric acid, 4-methyl-, methyl estermethyl 4-methyl valerateFEMA No. 2721J4R2BY5GJT4-methylpentanoic acid methyl ester
Show more names
FEMA 2721FEMA NUMBER 2721METHYL 4-METHYLVAIERATEMETHYL 4-METHYLVALERATE 97+%4-methyl-pentanoicacimethylester4-Methylvaleric acid, methyl ester
EINECS 219-320-9DTXSID0062393METHYL 4-METHYLVALERATE [FHFI]Methyl isobutyl acetateRefChem:816549DTXCID7037008219-320-92412-24-1
Database identifiers
- CAS
2412-80-8- PubChem CID
- 17008
- DTXSID
DTXSID0062393- ChEBI
CHEBI:179994- UNII
- J4R2BY5GJT
- EC Number
- 219-320-9
- Nikkaji
- J144.104C
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 86
Physicochemical properties
- Boiling point
- 139 · 139-140 °C(lit.)
- Density
- 0.888 g/mL · 0.888 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.404(lit.)
- FEMA
- 2721 · 2721 | METHYL 4-METHYLVALERATE
- FLAVIS Number
- 9.432 · 09.432 | Methyl 4-methylvalerate
- Flash point
- 103 °F · 103 °F
- storage temp.
- Store at room temperature
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- Liquid
- Odor
- 10 % · at 10.00 % in dipropylene glycol. fruity sweet banana pineapple cheese
- Appearance
- Colorless to light yellow Liquid
- biological source
- synthetic
- Odor Type
- fruity
- JECFA Number
- 216 · 216
- Major Application
- flavors and fragrances
Safety & regulation
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 3272 3/PG 3
- risk_code
- 10
- Signal word
- Warning
- Symbol(GHS)
- GHS02
- safety_code
- 16-27-36/37/39
- Storage Class
- 3 - Flammable liquids
- Hazard statements
- H226
- Hazard Classifications
- Flam. Liq. 3
- Precautionary statements
- P210-P233-P240-P241-P242-P243
Chemistry & industry
Applications
DescriptionMethyl 4-methylvalerate has a sweet, pineapple-like flavor. Prepared from isocapric acid and methanol at the boil in the presence of H2S04.
OccurrenceReported found in pineapple and strawberry
Uses4-Methylvaleric Acid Methyl Ester is an odor active volatile component in strawberries.
Preparation methods
PreparationFrom isocapric acid and methanol at the boil in the presence of H2SO4
Suppliers21 total
Hebei Zhuanglai Chemical Trading Co Ltd+86-16264648883 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
烟台盛凯伦生物制品有限公司13356901049 · [email protected]
河南阿尔法化工有限公司0371-55013243 15324716602 · [email protected]
天津诺康医药科技有限公司022-23989838 13810451150 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
阳谷荣科商贸有限公司15863541132 · [email protected]
上海纳谦化学科技有限公司13598610367 13598610367 · [email protected]
Related reactions
4 records
Compound notes
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