Basic information
- CAS
109-20-6- Standard SMILES
CC(C)=CCCC(C)=CCOC(=O)CC(C)C- InChIKey
SOUKTGNMIRUIQN-UHFFFAOYSA-N- Molecular formula
- C15H26O2
- Average molar mass
- 238.37 g/mol
- Monoisotopic mass
- 238.19328007
Overview
3,7-dimethylocta-2,6-dien-1-yl 3-methylbutanoate has been reported in Matricaria discoidea, Thymus camphoratus, and other organisms with data available.
Names & identifiers
- Preferred name
- Butanoic acid, 3-methyl-, (2E)-3,7-dimethyl-2,6-octadienyl ester
- IUPAC
- 3,7-dimethylocta-2,6-dienyl 3-methylbutanoate
- English name
- GERANYL ISOVALERATE
- Molecular formula
- C15H26O2
- Molecular weight
- 238.37
Names & synonyms
3,7-dimethylocta-2,6-dienyl 3-methylbutanoateRefChem:571420BUTANOIC ACID, 3-METHYL-, (2E)-3,7-DIMETHYL-2,6-OCTADIENYL ESTERSCHEMBL309495DTXSID50861729Geranyl isovalerate, mixture of isomers3,7-dimethylocta-2,6-dien-1-yl 3-methylbutanoateFEMA 25183,7GeranylisovaleratGerny isovalerateGERANYL ISOVALERATE
Show more names
Geranyl isovarerateGERANYLISOVALERIANATGeranyl IsovaleranteGeranyl isopentanoateIsovaleric acid geranyl
Database identifiers
- CAS
109-20-6- PubChem CID
- 19802
- DTXSID
DTXSID50861729
Properties
Computed structural properties
- XLogP
- 4.7
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 8
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 281
Physicochemical properties
- Boiling point
- 279 °C · 279 °C(lit.)
- Density
- 0.89 g/mL · 0.89 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.458(lit.)
- FEMA
- 2518 · 2518 | GERANYL ISOVALERATE
- FLAVIS Number
- 9.453 · 09.453 | Geranyl isovalerate
- Flash point
- 113 °C · 113 °C
- storage temp.
- Store at room temperature
- solubility
- Insoluble in water, soluble in alcohol and oils
- form
- oily liquid
- color
- A colourless oily liquid.
- Odor
- 100 % · at 100.00 %. green fruity apple blueberry pineapple
- Odor Type
- fruity
- biological source
- synthetic
- JECFA Number
- 75 · 75
- Major Application
- flavors and fragrances
- Cosmetics Ingredients Functions
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 InformationButanoic acid, 3-methyl-, (2E)-3,7-dimethyl-2,6-octadienyl ester: Does not have an individual approval but may be used under an appropriate group standard
Safety data
- PPE
- Eyeshields, Gloves
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- RG5927700
- Toxicity
- Both the acute oral LD50 value in rats and the acute dermal LD50 value in rabbits exceeded 5 g/kg (Levenstein, 1975).
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
Chemistry & industry
Applications
DescriptionGeranyl isovalerate has a rose odor with an apple-pineapple undertone and a sweet apple taste.
OccurrenceReported found in Eucalyptus citriodora Hook, kumquat peel oil, lovage root and lovage leaf
UsesGeranyl Isovalerate is a synthetic flavoring agent that is a moderately stable, light yellow liquid of fruity odor. it should be stored in glass or tin containers. it is used in fruit flavors such as apple or pear with applications in beverages, ice cream, candy, and baked goods at 4–11 ppm.
Preparation methods
PreparationBy direct esterification of geraniol with isovaleric acid under azeotropic conditions (Arctander, 1969).
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers58 total
陕西缔都新材料有限公司81124267 17392282731 · [email protected]
Hebei Zhuanglai Chemical Trading Co Ltd+86-16264648883 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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