Basic information
- CAS
2345-26-8- Standard SMILES
CC(C)=CCCC(C)=CCOC(=O)C(C)C- InChIKey
OGJYXQFXLSCKTP-UHFFFAOYSA-N- Molecular formula
- C14H24O2
- Average molar mass
- 224.34 g/mol
- Monoisotopic mass
- 224.17763
Overview
3,7-dimethylocta-2,6-dien-1-yl 2-methylpropanoate has been reported in Humulus lupulus, Matricaria discoidea, and other organisms with data available.
Names & identifiers
- Preferred name
- Propanoic acid, 2-methyl-, (2E)-3,7-dimethyl-2,6-octadienyl ester
- IUPAC
- 3,7-dimethylocta-2,6-dienyl 2-methylpropanoate
- English name
- GERANYL ISOBUTYRATE
- Molecular formula
- C14H24O2
- Molecular weight
- 224.34
Names & synonyms
3,7-dimethylocta-2,6-dienyl 2-methylpropanoatePropanoic acid, 2-methyl-, (2E)-3,7-dimethyl-2,6-octadienyl esterRefChem:8692793,7-Dimethyl-2,6-octadienyl isobutyrate3,7-dimethylocta-2,6-dien-1-yl 2-methylpropanoateSCHEMBL397327DTXSID00859717AKOS028109416FEMA 2513geranyl 2-methylpropanoateFEMA No. 2513Geranylisobutyrat
Show more names
GERANYL ISOBUTYRATEGeraniol IsobutyrateIsobutyric acid geranylSacubitril Impurity 102Geranyl isobutyrate(kosher)GERANYL ISOBUTYRATE, NATURAL
Database identifiers
- CAS
2345-26-8- PubChem CID
- 16864
- DTXSID
DTXSID00859717
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 7
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 268
Experimental & physicochemical properties
SpringerMaterials PropertiesBoiling point
Physicochemical properties
- Boiling point
- 305.75 °C · 305.75°C (rough estimate)
- Density
- 0.8997 · 0.8997
- vapor pressure
- 1.07 Pa · 1.07Pa at 25℃
- refractive index
- 1.4576 · 1.4576 (estimate)
- FEMA
- 2513 · 2513 | GERANYL ISOBUTYRATE
- FLAVIS Number
- 9.431 · 09.431 | Geranyl isobutyrate
- color
- A colourless oily liquid.
- Odor
- 100 % · at 100.00 %. sweet floral fruity green peach apricot rose
- Odor Type
- floral
- Water Solubility
- 824 μg/L · 824μg/L at 25℃
- JECFA Number
- 72 · 72
- Cosmetics Ingredients Functions
- PERFUMING
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 InformationPropanoic acid, 2-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
- tsca
- TSCA listed
- Toxicity
- Both the acute oral LD50 value in rats and the acute dermal LD50 value in rabbits exceeded 5 g/kg (Shelanski, 1973).
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- REACH Registrations
- Inactive
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
DescriptionGeranyl isobutyrate has a light rose odor and a sweet, apricot-like taste. It is synthesized by heating geraniol and acetic isobutyric aldehyde in the presence of sodium acetate in toluene and then distilling the formed acetic acid as an azeotrope.
OccurrenceReported found in the essential oils of Japanese hops and valerian, and in guava, carrot, thymus, hop oil, beer, sake, hybrid passion fruit juice and Spanish sage
UsesGeranyl isobutyrate is used in Ambre bases, Chypre, Fougere, Lavender, Geranium, Cassie, Rose, etc. It blends particularly well with materials of balsamic odor type.
Preparation methods
PreparationBy heating geraniol and acetic isobutyric aldehyde in the presence of sodium acetate in toluene and then distilling the formed acetic acid as an azeotrope.
Upstream & downstream products
Upstream raw materials
Suppliers81 total
南通润丰石油化工有限公司66017690 19952660367 · [email protected]
Hebei Zhuanglai Chemical Trading Co Ltd+86-16264648883 · [email protected]
湖北成丰化工有限公司13125175253 · [email protected]
湖北鑫杰成化工科技有限公司13554075426 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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