Propanoic acid, 2-methyl-, 3,7-dimethyl-7-octenyl ester
Basic information
- CAS
138-23-8- Standard SMILES
C=C(C)CCCC(C)CCOC(=O)C(C)C- InChIKey
KHCGLDOOFYZQKU-UHFFFAOYSA-N- Molecular formula
- C14H26O2
- Average molar mass
- 226.35 g/mol
- Monoisotopic mass
- 226.19328007
Overview
Rhodinyl isobutyrate is a carboxylic ester.
Names & identifiers
- Preferred name
- Propanoic acid, 2-methyl-, 3,7-dimethyl-7-octenyl ester
- IUPAC
- 3,7-dimethyloct-7-enyl 2-methylpropanoate
- English name
- CITRONELLYL ISOBUTYRATE
- Molecular formula
- C14H26O2
- Molecular weight
- 226.35
Names & synonyms
3,7-dimethyloct-7-enyl 2-methylpropanoatePROPANOIC ACID, 2-METHYL-, 3,7-DIMETHYL-7-OCTENYL ESTER3,7-Dimethyloct-7-enyl isobutyrateIsobutyric acid, 3,7-dimethyl-7-octenyl esterRhodinyl isobutyrate, (+/-)-3,7-Dimethyl-7-octenyl 2-methylpropanoate3,7-dimethyloct-7-en-1-yl 2-methylpropanoate3,7-Dimethyl-7-octen-1-yl 2-methylpropionateMPU705W90MPropanoic acid, 2-methyl-, 3,7-dimethyl-7-octen-1-yl esterRhodinyl 2-methylpropanoateUNII-MPU705W90M
Show more names
RHODINYL ISOBUTYRATEFEMA 2313CITRONELLYL ISOBUTYRATECITRONELLYL 2-METHYLPROPIONATE3,7-Dimethyloct-7-enylisobutyrat3,7-DIMETHYL-6-OCTEN-1-YL ISOBUTYRATE6-OCTEN-1-OL, 3,7-DIMETHYL:ISOBUTYRATE3,7-DIMETHYL-6-OCTEN-1-YL-2-METHYL PROPANOATE
2,6-Dimethyl-1-octen-8-yl isobutyrate(+/-)-rhodinyl isobutyrateSCHEMBL3504497FEMA 2983DTXSID40861798CHEBI:171861KHCGLDOOFYZQKU-UHFFFAOYSA-NLMFA07011013
Properties
Computed structural properties
- XLogP
- 5.1
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 9
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 219
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]
Physicochemical properties
- Boiling point
- 253 °C · 253 °C(lit.)
- Density
- 0.875 g/mL · 0.875 g/mL at 25 °C(lit.)
- FEMA
- 2983 · 2983 | RHODINYL ISOBUTYRATE
- refractive index
- 20 · n20/D 1.442(lit.)
- FLAVIS Number
- 9.94 · 09.940 | Rhodinyl isobutyrate
- Flash point
- 230 °F · >230 °F
- color
- 1 · A colourless oily liquid. Consists of a mixture of the isobutyrates of 1-citronellol and geraniol, principally 3,7-dimethyl-6-octen-l-yl isobutyrate.
- Odor
- 100 % · at 100.00 %. sweet natural red rose spicy fruity tropical geranium
- Odor Type
- floral
- JECFA Number
- 74 · 74
- 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.
Safety data
- wgk
- 2
- tsca
- TSCA listed
- Toxicity
- Both the acute oral LD50 value in rats and the acute dermal LD50 value in rabbits exceeded 5 g/kg (Moreno, 1975).
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
Applications
OccurrenceHas apparently not been reported to occur in nature.
Preparation methods
PreparationFrom rhodinol and isobutyric anhydride.
Additional notes
DefinitionChEBI: Rhodinyl isobutyrate is a carboxylic ester.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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