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Benzenemethanol, 4-methyl-, 1-acetate

HCID 75187
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Basic informationOverviewNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes
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Basic information

CAS
2216-45-7
Standard SMILES
CC(=O)OCc1ccc(C)cc1
InChIKey
WDCUPFMSLUIQBH-UHFFFAOYSA-N
Molecular formula
C10H12O2
Average molar mass
164.2 g/mol
Monoisotopic mass
164.08372962

Overview

4-Methylbenzyl alcohol acetate is a carboxylic ester. It is functionally related to a benzyl alcohol.

Names & identifiers

Preferred name
Benzenemethanol, 4-methyl-, 1-acetate
IUPAC
(4-methylphenyl)methyl acetate
English name
4-Methylbenzyl acetate
Molecular formula
C10H12O2
Molecular weight
164.2

Names & synonyms

4-Methylbenzyl acetate2216-45-7p-Methylbenzyl acetatep-Xylyl acetatep-Tolubenzyl acetatep-AcetoxymethyltolueneBenzenemethanol, 4-methyl-, acetateBenzenemethanol, 4-methyl-, 1-acetateTA0024O8DINSC-7001DTXSID5051866FEMA NO. 3702, P-
Show more names
FEMA 3702PARA METHYL BENZYL ACETATEp-xylylacetatePARA TOLYL ACETATEMethylbenzyl acetatp-tolubenzylacetate4-Methylbenzylacetat
RefChem:858127DTXCID8030425218-689-3(4-methylphenyl)methyl acetate4-Methylbenzyl ethanoatep-Methylbenzyl alcohol acetateNSC 70014-Methylbenzenemethanol acetate

Database identifiers

CAS
2216-45-7
PubChem CID
75187
DTXSID
DTXSID5051866
ChEBI
CHEBI:180400
UNII
TA0024O8DI
EC Number
218-689-3
Nikkaji
J32.790E

Properties

Computed structural properties

XLogP
2.4
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

FragrancesFragrance Ingredient (4-Methylbenzyl acetate) -> IFRA transparency List
LogP · 2 items

2.44

2.44

Boiling Point224.00 to 225.00 °C. @ 760.00 mm Hg

Physicochemical properties

Melting point
40 °C · 40 °C
Boiling point
230 °C · 230 °C
Density
1.03 · 1.03
FEMA
3702 · 3702 | METHYLBENZYL ACETATE (MIXED O,M,P)
refractive index
1.5 · 1.50
Flash point
98 °C · 98 °C
storage temp.
Sealed in dry,Room Temperature
solubility
Almost insoluble in water, soluble in alcohol and oils.
form
clear liquid
color
Colorless to Light yellow

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 · 3 items

This chemical does not meet GHS hazard criteria for 100% (237 of 237) of all reports.

Not Classified

Aggregated GHS information provided per 237 reports by companies from 1 notifications to the ECHA C&L Inventory.

Hazard information

Regulatory Information · 2 items

Chemical: Benzenemethanol, 4-methyl-, acetate

Benzenemethanol, 4-methyl-, acetate: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
Hazard Classes and CategoriesNot Classified

Safety data

tsca
TSCA listed
rtecs
DA4940000
hs_code
2915390090
risk_code
36/37/38
Signal word
Warning
Symbol(GHS)
GHS07
safety_code
26-36/37/39
Hazard statements
H302-H315-H319-H335
Precautionary statements
P261-P305+P351+P338

Chemistry & industry

Pharmacology

Cellular LocationsCytoplasm

Uses & manufacturing

Use ClassificationFragrance Ingredients
General Manufacturing InformationBenzenemethanol, 4-methyl-, 1-acetate: ACTIVE
Applications · 1 item

Uses4-Methylbenzyl acetate blends excellently with Jasmin materials, Hyacinth, New Mown Hay, Gardenia, etc. and gives very good results with the Pyranylether and -ester specialities (Jasmal, Tepylacetate, etc.). It is a common fragrance chemical for everyday use. It gives very sweet and pleasant fruity effects in Banana, Cherry, Butter, Caramel, Honey, Nut and Spice flavours, fruit complexes (tutti-frutti for chewing gum, etc.). It is used at concentrations from 1 to 10 ppm in most finished products, except in chewing gum where it may be as high as 200 ppm.The commercial product 4-Methylbenzyl acetate consisting of mixed isomers, ortho-, meta- and para-Tolylacetate, is classified as a synthetic flavouring substance and approved for food flavour used by the American F.D.A.

Upstream & downstream products

Upstream raw materials

p-methylbenzyl benzoate4-Methylbenzyl alcoholEthyl acetateAcetyl chloride3-Phenylpropene-3-olMethanol-d4

Related reactions

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Compound notes

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On this pageBasic informationOverviewNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes
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Specific Gravity
1.0301 · 1.0301.03
Odor
100 % · at 100.00 %. sweet floral fruity green privet hyacinth hawthorn cilantro herbal
Odor Type
floral
JECFA Number
863 · 863
BRN
2046163 · 2046163
LogP
2.39 · 2.39
CAS DataBase Reference
2216 · 2216-45-7(CAS DataBase Reference)
EWG's Food Scores
1 · 1
FDA UNII
24 O8DI · TA0024O8DI
NIST Chemistry Reference
P-methyl benzyl acetate(2216-45-7)
EPA Substance Registry System
4 · Benzenemethanol, 4-methyl-, acetate (2216-45-7)
Symbol(GHS)
7 · GHS07
Signal word
Warning
Hazard statements
302 · H302-H315-H319-H335
Precautionary statements
261 · P261-P305+P351+P338
Risk Statements
36 · 36/37/38
Safety Statements
26 · 26-36/37/39
RTECS
4940000 · DA4940000
TSCA
TSCA listed
HS Code
2915390090 · 2915390090
Vinyl acetate
p-Xylene

Downstream products

2,5-Dimethylphenyl acetateCarbon dioxide

Additional notes

DefinitionChEBI: 4-Methylbenzyl alcohol acetate is a carboxylic ester. It is functionally related to a benzyl alcohol.