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Isopropyl Phenylacetate

HCID 62553
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Basic information

CAS
4861-85-2
Standard SMILES
CC(C)OC(=O)Cc1ccccc1
InChIKey
SSMBXPJYHMZLOJ-UHFFFAOYSA-N
Molecular formula
C11H14O2
Average molar mass
178.23 g/mol
Monoisotopic mass
178.09937969

Overview

Isopropyl phenylacetate is a clear pale yellow liquid. (NTP, 1992)

Names & identifiers

Preferred name
Isopropyl Phenylacetate
IUPAC
propan-2-yl 2-phenylacetate
English name
Isopropyl phenylacetate
Molecular formula
C11H14O2
Molecular weight
178.23

Names & synonyms

Isopropyl phenylacetatepropan-2-yl 2-phenylacetateBenzeneacetic acid, 1-methylethyl esterBenzeneacetic acid 1-methylethyl ester1-Methylethyl benzeneacetateFEMA No. 2956Acetic acid, phenyl-, isopropyl esterDTXSID1025483UNII-A8L7NAJ0YOA8L7NAJ0YOEINECS 225-468-5Phenylacetic acid, isopropyl ester
Show more names
FEMA 2956ISOPROPYLYPHENYL ACETATE4-Isopropylyphenyl AcetateIsopropylphenylacetate,98%propan-2-yl 2-phenylethanoateISOPROPYL PHENYLACETATE 99+%Isopropyl phenylacetate USP/EP/BP
ISOPROPYL BENZENEACETATEDTXCID905483ISOPROPYL PHENYLACETATE [FHFI]RefChem:149834225-468-5SSMBXPJYHMZLOJ-UHFFFAOYSA-N4861-85-2Isopropyl 2-phenylacetate

Database identifiers

CAS
4861-85-2
PubChem CID
62553
DTXSID
DTXSID1025483
ChEMBL
CHEMBL1449867
ChEBI
CHEBI:173835
UNII
A8L7NAJ0YO
EC Number
225-468-5
Nikkaji
J260.915K

Properties

Computed structural properties

XLogP
2.6
Topological polar surface area
26.3 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
2
Rotatable bonds
4
Heavy atoms
13
Formal charge
0
Complexity
157

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density · 2 items

1.3 at 70.7 °F (NTP, 1992) - Denser than water; will sink

1.006-1.012 (20 °C)

Flavoring AgentsEU Flavoring substances
Solubility · 3 items

less than 1 mg/mL at 68.9 °F (NTP, 1992)

Insoluble in water; soluble in oils

Miscible at room temperature (in ethanol)

Flash Point203 °F (NTP, 1992)
Boiling Point · 3 items

486 to 489 °F at 760 mmHg (NTP, 1992)

157.00 to 165.00 °C. @ 12.00 mm Hg

238-253 °C

Refractive Index1.483-1.491
Physical Description · 2 items

Isopropyl phenylacetate is a clear pale yellow liquid. (NTP, 1992)

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 ClassificationNot Classified

Hazard information

Regulatory Information · 3 items

Chemical: Benzeneacetic acid, 1-methylethyl ester

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

Benzeneacetic acid, 1-methylethyl ester: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - Benzeneacetic acid, 1-methylethyl ester: Human health tier I assessment
Fire HazardsThis chemical is combustible. (NTP, 1992)
Health HazardsACUTE/CHRONIC HAZARDS: This chemical does not present a serious hazard in normal use. However, it should be borne in mind that the toxicological and physiological properties are not yet well defined. (NTP, 1992)
Reactive GroupEsters, Sulfate Esters, Phosphate Esters, Thiophosphate Esters, and Borate Esters
Reactivity Profile · 1 item

ISOPROPYL PHENYLACETATE is an ester. Esters react with acids to liberate heat along with alcohols and acids. Strong oxidizing acids may cause a vigorous reaction that is sufficiently exothermic to ignite the reaction products. Heat is also generated by the interaction of esters with caustic solutions. Flammable hydrogen is generated by mixing esters with alkali metals and hydrides.

Air and Water ReactionsInsoluble in water.
Hazard Classes and Categories

Chemistry & industry

Pharmacology

Cellular LocationsMembrane

Uses & manufacturing

Use Classification · 3 items

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing InformationBenzeneacetic acid, 1-methylethyl ester: ACTIVE

Applications

DescriptionIsopropyl phenylacetate has a fragrant, rose-like scent and a sweet, honey-like flavor with a wine undertone.

General DescriptionClear pale yellow liquid.

Additional notes

DefinitionChEBI: Isopropyl phenylacetate is a member of benzenes.

Related reactions

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Compound notes

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Colourless liquid; powerful ethereal or winey-honey-like, sweet odour

Physicochemical properties

Melting point
25 · 25-27 °C
Boiling point
157 · 157-165 °C12 mm Hg(lit.)
Density
1.001 g/mL · 1.001 g/mL at 25 °C(lit.)
refractive index
20 · n20/D 1.488(lit.)
FEMA
2956 · 2956 | ISOPROPYL PHENYLACETATE
FLAVIS Number
9.786 · 09.786 | Isopropyl phenylacetate
Flash point
225 °F · 225 °F
Odor
100 % · at 100.00 %. sweet honeysuckle powdery viney
Odor Type
floral
JECFA Number
1011 · 1011
BRN
1866839 · 1866839
Stability
Stable. Incompatible with strong oxidizing agents. Combustible.
Cosmetics Ingredients Functions
PERFUMING
LogP
2.774 · 2.774 (est)
Substances Added to Food (formerly EAFUS)
ISOPROPYL PHENYLACETATE
FDA 21 CFR
172.515 · 172.515
EWG's Food Scores
1 · 1
FDA UNII
8 L7NAJ0YO · A8L7NAJ0YO
EPA Substance Registry System
1 · Benzeneacetic acid, 1-methylethyl ester (4861-85-2)
Safety Statements
24 · 24/25
WGK Germany
3 · 3
TSCA
TSCA listed
Not Classified

Safety & protection

Fire FightingFires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)
First Aid · 1 item

EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.

Nonfire Spill Response · 1 item

SMALL SPILLS AND LEAKAGE: If you spill this chemical, FIRST REMOVE ALL SOURCES OF IGNITION. Then, use absorbent paper to pick up all liquid spill material. Your contaminated clothing and absorbent paper should be sealed in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with 60-70% ethanol followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.

Personal Protective Equipment (PPE) · 1 item

RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)

Safety data

wgk
3
tsca
TSCA listed
safety_code
24/25