Basic information
- CAS
101-94-0- Standard SMILES
Cc1ccc(OC(=O)Cc2ccccc2)cc1- InChIKey
OJEQSSJFSNLMLB-UHFFFAOYSA-N- Molecular formula
- C15H14O2
- Average molar mass
- 226.27 g/mol
- Monoisotopic mass
- 226.09937969
Overview
P-Tolyl phenylacetate is a member of phenols and a benzoate ester.
Names & identifiers
- Preferred name
- p-CRESYL PHENYLACETATE
- IUPAC
- (4-methylphenyl) 2-phenylacetate
- English name
- p-Tolyl phenylacetate
- Molecular formula
- C15H14O2
- Molecular weight
- 226.27
Names & synonyms
p-Tolyl phenylacetate101-94-0p-Cresyl phenylacetateBENZENEACETIC ACID, 4-METHYLPHENYL ESTERPhenylacetic acid, p-tolyl esterAcetic acid, phenyl-, p-tolyl ester4-methylphenyl 2-phenylacetate4-Methylphenyl benzeneacetateFEMA No. 3077Cresyl phenylacetate, p-Tolyl alpha-toluate, p-Cresyl alpha-toluate, p-
Show more names
p-tolylFEMA 3077P-TOLYL A-TOLUATEP-CRESYL A-TOLUATEp-Cresyl-α-toluateCresylPhenylAcetate4-TOLYLPHENYLACETATE
NSC 5981Methylphenyl phenylacetate, p-Methylphenyl alpha-toluate, p-EINECS 202-990-1959IBY0PDGp-Tolyl alpha-toluateAI3-17243p-Cresyl alpha-toluate
Database identifiers
- CAS
101-94-0- PubChem CID
- 60997
- DTXSID
DTXSID7051509- ChEBI
CHEBI:174170- UNII
- 959IBY0PDG
- EC Number
- 202-990-1
- Nikkaji
- J62.863H
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 235
Experimental & physicochemical properties
FragrancesFragrance Ingredient (p-Tolyl phenylacetate) -> IFRA transparency List
LogP3.790
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water
moderately soluble (in ethanol)
Boiling Point
310.00 °C. @ 760.00 mm Hg
310 °C
Melting Point76 °C
Physical Description
Solid
White to off white crystals, faint lily, hyacinth, narcissus odour
Physicochemical properties
- Melting point
- 74 · 74-76 °C(lit.)
- Boiling point
- 148 °C · 148 °C / 1.5mmHg
- Density
- 1.108 · 1.108±0.06 g/cm3(Predicted)
- FEMA
- 3077 · 3077 | P-TOLYL PHENYLACETATE
- FLAVIS Number
- 9.709 · 09.709 | p-Tolyl phenylacetate
- storage temp.
- Sealed in dry,Room Temperature
- form
- powder to crystal
- color
- White to Almost white
- Odor
- 10 % · at 10.00 % in dipropylene glycol. animal rose honey narcissus lily hyacinth
- Odor Type
- animal
- biological source
- synthetic
- Merck
- 14 · 14,2585
- JECFA Number
- 705 · 705
- Major Application
- flavors and fragrances
- Cosmetics Ingredients Functions
- PERFUMING
- InChI
- 1S/C15H14O2/c1-12-7-9-14(10-8-12)17-15(16)11-13-5-3-2-4-6-13/h2-10H,11H2,1H3
- InChIKey
- OJEQSSJFSNLMLB-UHFFFAOYSA-N
- SMILES
- Cc1ccc(OC(=O)Cc2ccccc2)cc1
- LogP
- 3.79 · 3.79
- CAS DataBase Reference
- 101 · 101-94-0(CAS DataBase Reference)
- Substances Added to Food (formerly EAFUS)
- P-TOLYL PHENYLACETATE
- FDA 21 CFR
- 172.515 · 172.515
- FDA UNII
- 959 IBY0PDG · 959IBY0PDG
- NIST Chemistry Reference
- 4 · Benzeneacetic acid, 4-methylphenyl ester(101-94-0)
- EPA Substance Registry System
- 4 · Benzeneacetic acid, 4-methylphenyl ester (101-94-0)
- UNSPSC Code
- 12164502 · 12164502
- NACRES
- 21 · NA.21
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- WGK Germany
- 2 · 2
- RTECS
- 1679750 · CY1679750
- TSCA
- TSCA listed
- HS Code
- 2916.39 · 2916.39.7700
- Storage Class
- 11 · 11 - Combustible Solids
- Toxicity
- 50 · LD50 (g/kg): >5 orally in rats; >5 dermally in rabbits (Food Cosmet. Toxicol.)
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 100% (1558 of 1558) of all reports.
Not Classified
Aggregated GHS information provided per 1558 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Benzeneacetic acid, 4-methylphenyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Benzeneacetic acid, 4-methylphenyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Benzeneacetic acid, 4-methylphenyl ester: Human health tier I assessment
Hazard Classes and CategoriesNot Classified
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- CY1679750
- hs_code
- 2916.39.7700
- Toxicity
- LD50 (g/kg): >5 orally in rats; >5 dermally in rabbits (Food Cosmet. Toxicol.)
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Uses & manufacturing
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationBenzeneacetic acid, 4-methylphenyl ester: ACTIVE
Applications
OccurrenceHas apparently not been reported to occur in nature.
Usesp-Tolyl phenylacetate are used as the ingredients of jasmine, narcissus, hyacinth, lily, and jonquille perfume compositions; fixative;fragrance ingredient in soaps and household products.
Preparation methods
PreparationFrom p-cresol and phenylacetic acid by esterification, or by heating phenylacetyl chloride with freshly distilled p-cresol.
Upstream & downstream products
Upstream raw materials
Suppliers100 total
北京华美互利生物化工010-56205725 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
山东旭晨化工科技有限公司0533-15715337262 15715337262 · [email protected]
南京凯美西化工有限公司02558748998 18951874644 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]
上海腾准生物科技有限公司19821570922 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
清宁生物（江苏博泉生物科技有限公司）王 19352250998 13160238781 · [email protected]
Baoji Guokang Healthchem co.,ltd+8615604608665 15604608665 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Hebei Yanxi Chemical Co., Ltd.+86-17531190177 · [email protected]
北京安司莫森技术有限公司010-82954736 13391601435 · [email protected]
淮安嘉目生物科技有限公司0517-83187139 18205232085 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
武汉易泰科技有限公司上海分公司18930552037 · [email protected]
武汉市聚舜化工有限公司027-02783261126 18971318572 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
武汉卡诺斯科技有限公司027-83238443 15327105076 · [email protected]
吉良化学21-62165282 · [email protected]
杭州璟皓生物科技有限公司（原河南辛迪加生物）17513242016 · [email protected]
上海泰坦科技股份有限公司4006009262 13023226327 · [email protected]
山东西亚化学有限公司13355009207 13355009207 · [email protected]
玛雅试剂+86 (573) 82222445 (0)18006601000 452520369 · [email protected]
四川库利南科技有限公司400-1166-196 18981987031 · [email protected]
天津希恩思生化科技有限公司400 638 7771 · [email protected]
湖南汇百侍生物科技有限公司0731-85526065 13308475853 · [email protected]
TargetMol 中国（陶术生物）400-821-0310 15002144251 · [email protected]
艾科试剂4008-755-333 18080918076 · [email protected]
TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
TCI Europe320-37350700 · [email protected]
陕西麟邦实业有限公司17709134430 · [email protected]
吉水县益康天然香料油提炼厂0796-8128936 19070600085 · [email protected]
上海湄水化工科技有限公司021-60549325 18616193163
康迪斯化工（湖北）有限公司13125172151 · [email protected]
南京多隆生物科技有限公司18905173768 · [email protected]
安徽进博香料有限公司15102127101 15556562013 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
九鼎化学（上海）科技有限公司4009209199 · [email protected]
泰安嘉岳生物化工有限公司15318151873 · [email protected]
安阳鸿蒙新材料有限公司19588588067 · [email protected]
sgtlifesciences pvt ltd+91-8790379245 · [email protected]
上海阿拉丁生化科技股份有限公司6206333 13167063860 · [email protected]
陕西缔都医药化工有限公司029-029-81120477 17792793610 · [email protected]
安那莱（齐河）新材料科技有限公司18600642180（微信同） 13391601435 · [email protected]
郑州阿尔法化工有限公司0371-53765687 18937137882 · [email protected]
上海源叶生物科技有限公司18916372613 · [email protected]
武汉华翔科洁生物技术有限公司027-86638848 18627828293 · [email protected]
Additional notes
DefinitionChEBI: P-Tolyl phenylacetate is a benzoate ester and a member of phenols.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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