Isopropyl Benzoate
Basic information
- CAS
939-48-0- Standard SMILES
CC(C)OC(=O)c1ccccc1- InChIKey
FEXQDZTYJVXMOS-UHFFFAOYSA-N- Molecular formula
- C10H12O2
- Average molar mass
- 164.2 g/mol
- Monoisotopic mass
- 164.08372962
Overview
Isopropyl benzoate is a benzoate ester.
Names & identifiers
- Preferred name
- Isopropyl Benzoate
- IUPAC
- propan-2-yl benzoate
- English name
- Isopropyl Benzoate
- Molecular formula
- C10H12O2
- Molecular weight
- 164.2
Names & synonyms
ISOPROPYL BENZOATE939-48-0propan-2-yl benzoateBenzoic acid, isopropyl esterBenzoic acid, 1-methylethyl ester1-Methylethyl benzoateFEMA No. 2932Isopropylester kyseliny benzooveDTXSID9044746Isopropylester kyseliny benzoove [Czech]EINECS 213-361-6BRN 2044384
Show more names
Isopropylbenzoat1-methylethylbenzoateBenzoic acid isopropylIsopropyl Benzoate >Gemcitabine Impurity 14BENZOIC ACID ISOPROPYL ESTERIsopropyl benzoate (Standard)Benzoicacid,1-methylethylesterbenzoic acid propan-2-yl ester
AI3-01132ISOPROPYL BENZOATE [FHFI]1Q2618834NDTXCID7024746ISOPROPYL BENZOATE [INCI]4-09-00-00289 (Beilstein Handbook Reference)BENZOIC ACID ISO-PROPYL ESTERRefChem:792158
Database identifiers
- CAS
939-48-0- PubChem CID
- 13654
- DTXSID
DTXSID9044746- ChEMBL
CHEMBL2260721- ChEBI
CHEBI:180402- UNII
- 1Q2618834N
- EC Number
- 213-361-6
- Nikkaji
- J36.027I
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 146
Experimental & physicochemical properties
Cosmetics
Cosmetic ingredients (Isopropyl Benzoate) -> CIR (Cosmetic Ingredient Review)
Preservative
SpringerMaterials PropertiesBoiling point
LogP
3.18
3.09
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.005-1.011
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water; soluble in organic solvents, oils
miscible at room temperature (in ethanol)
Boiling Point
215.00 to 218.00 °C. @ 760.00 mm Hg
218 °C
Refractive Index1.492-1.497
Physical Description
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 80.9% (533 of 659) of all reports.
Warning
H317 (19%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 659 reports by companies from 5 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Benzoic acid, 1-methylethyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
REACH registered substance: Isopropyl benzoate (EC: 213-361-6)
Benzoic acid, 1-methylethyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Benzoic acid, 1-methylethyl ester: Environment tier I assessment
Hazard Classes and CategoriesSkin Sens. 1 (19%)
Toxicology
Toxicity SummarySafe in the present practices of use and concentration. Ingredient, concentration, and use information are available in documents discoverable at https://cir-reports.cir-safety.org
Safety data
- wgk
- WGK 2
- tsca
- TSCA listed
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Uses & manufacturing
UsesCIR ingredient: Isopropyl Benzoate
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Cosmetics -> Preservative
General Manufacturing InformationBenzoic acid, 1-methylethyl ester: ACTIVE
Applications
OccurrenceReported found in apple, pear, cocoa, honey and feyoa fruit (Feyoa sellowiana)
UsesIsopropyl benzoate is used as an insecticide evaporation control agent. This ester has found a little use in perfume compositions, since it produces very pleasant complex notes with Oakmoss and Labdanum, Vetiver, etc. It is an “outdoor” type of odor, suitable for all materials of the Clover, Lavender, Hay, Fougere, Chypre, etc. and it may also be used for variations in an Ylang type of heavy floral or Oriental type. It is used in flavor compositions, again partly for its nut-like effect in Hazelnut and Walnut imitation, also as a powerful undertone in fruit complexes, sometimes in wine-gum flavors, imitation Blackcurrant, etc. The concentration used is equivalent to about 10 to 50 ppm in the functional product.
Preparation methods
PreparationBy heating benzoyl chloride and isopropyl alcohol
Upstream & downstream products
Related reactions
2 records
Compound notes
Loading…