Basic information
- CAS
54846-63-8- Standard SMILES
CC(C)CCOC(=O)c1ccccc1- InChIKey
MLLAPOCBLWUFAP-UHFFFAOYSA-N- Molecular formula
- C12H16O2
- Average molar mass
- 192.25 g/mol
- Monoisotopic mass
- 192.11502975
Overview
3-Methylbutyl benzoate is a benzoate ester.
Names & identifiers
- Preferred name
- Isoamyl benzoate
- IUPAC
- 3-methylbutyl benzoate
- English name
- Isoamyl benzoate
- Molecular formula
- C12H16O2
- Molecular weight
- 192.25
Names & synonyms
Isoamyl benzoateIsopentyl benzoate94-46-23-Methylbutyl benzoate1-Butanol, 3-methyl-, benzoateIsopentyl alcohol, benzoate1-(3-Methyl)butyl benzoate3-Methyl-1-butyl benzoateBENZOIC ACID, ISOPENTYL ESTERBenzoic acid, 1-(3-methyl)butyl esterFEMA No. 2058Isoamyl benzoate (natural)
Show more names
FEMA 2058AMYL BENZOATEAMYLBENZOATso-Amyl benzoateIsopentylbenzoatAMYL (ISO) BENZOATEIsoamyl Benzoate >3-methylbutylbenzoate
NSC 92841-Butanol, 3-methyl-, 1-benzoateDTXSID8047185EINECS 202-334-4BRN 19464470AY72CK43KAI3-01966NSC-9284
Database identifiers
- CAS
54846-63-8、94-46-2- PubChem CID
- 7193
- DTXSID
DTXSID8047185- ChEMBL
CHEMBL2260711
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 169
Experimental & physicochemical properties
SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (Isoamyl benzoate) -> IFRA transparency List
LogP
4.15
4.1
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.984-0.992
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water; soluble in organic solvents, oils
miscible at room temperature (in ethanol)
Boiling Point
261.00 to 262.00 °C. @ 760.00 mm Hg
261 °C
Refractive Index1.491-1.497
Physical Descriptioncolourless oily liquid with a mild, sweet, fruity-like odour
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 85.7% (84 of 98) of all reports.
H411 (11.2%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P273, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 98 reports by companies from 5 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: 1-Butanol, 3-methyl-, benzoate
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
REACH registered substance: Isopentyl benzoate (EC: 202-334-4)
1-Butanol, 3-methyl-, benzoate: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - 1-Butanol, 3-methyl-, benzoate: Human health tier I assessment
Hazard Classes and CategoriesAquatic Chronic 2 (11.2%)
Safety data
- PPE
- Eyeshields, Gloves
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- DH3078000
- hs_code
- 2916.31.5000
- Toxicity
- The acute oral LD50 value was reported as 6.33 g/kg in the rat . The acute dermal LD50 for sample no. 71-24 was reported to be > 5 g/kg in the rabbit
- Signal word
- Warning
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Uses & manufacturing
Household ProductsInformation on 1 consumer products that contain Isoamylbenzoate in the following categories is provided:
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information1-Butanol, 3-methyl-, 1-benzoate: ACTIVE
Applications
DescriptionIsoamyl benzoate has a fruity, slightly pungent odor. May be prepared by transesterification of methyl benzoate and isoamyl alcohol in the presence of potassium isoamylate; also by heating benzoyl chloride and isoamyl acetate.
OccurrenceReported found in vinegar, cocoa, sweet cherry, papaya, beer, quince, litchi, cherimoya, sea buckthorn (Hippophae rhamnoides L.) and jackfruit (Artocarpus heterophyllus Larn.)
UsesIsoamyl benzoate is a common ester used in the fragrance and flavor industry. It has pleasant fruity and floral aromas, making it popular in a variety of fragrances.
Preparation methods
PreparationBy transesterification of methyl benzoate and isoamyl alcohol in the presence of potassium isoamylate; also by heating benzyl chloride and isoamyl acetate.
Upstream & downstream products
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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