Grundinformationen
- Standard-SMILES
CC(=O)Oc1ccc(C)cc1- InChIKey
CDJJKTLOZJAGIZ-UHFFFAOYSA-N- Summenformel
- C9H10O2
- Durchschnittliche Molmasse
- 150,17 g/mol
- Monoisotopische Masse
- 150,06807956
Namen und Bezeichner
- Bevorzugter Name
- 4-Methylphenyl acetate
- IUPAC
- (4-methylphenyl) acetate
- Lokaler Name
- 4-Essigsäure-4-methylphenylester
- Englischer Name
- P-TOLYL ACETATE
- Summenformel
- C9H10O2
- Molmasse
- 150.17
Namen und Synonyme
p-Tolyl acetatep-Cresyl acetate140-39-6Acetic acid, 4-methylphenyl esterNarceol4-Methylphenyl acetatep-AcetoxytolueneCresyl acetateParacresyl acetateAcetic acid, p-tolyl esterFEMA No. 307342I5PWW20C
Weitere Namen anzeigen
FEMA 30734-METHYL PHENYL ACETATEnarcelop-cresylp-Tolylacetatp-Toylacetatep-cresolacetate
NSC-43244NSC-65594para-cresyl acetateRefChem:858038205-413-14-Tolyl acetatep-Cresol acetate4-Acetoxytoluene
Datenbank-Bezeichner
- CAS
140-39-6- PubChem CID
- 8797
- DTXSID
DTXSID0046567- ChEMBL
CHEMBL501246- ChEBI
CHEBI:9627- UNII
- 42I5PWW20C
- EC Number
- 205-413-1
- Nikkaji
- J3.631E
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,1
- Polarare Oberfläche (TPSA)
- 26,3 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 11
- Formalladung
- 0
- Komplexität
- 134
Experimentelle und physikochemische Eigenschaften
LogP2.11
Density1.044-1.052
Solubility
slightly soluble in water; soluble in oils
miscible (in ethanol)
Boiling Point
208.00 to 212.00 °C. @ 760.00 mm Hg
208-212 °C
Vapor Pressure0.16 [mmHg]
Refractive Index1.499-1.503
Physical Description
Colorless liquid; [Sigma-Aldrich MSDS]
Clear, colourless liquid, strong floral odour
Kovats Retention Index
1142；1146；1135.9；1136.5；1151；1142；1142.4；1146；1150；1150
1171.4；1166
1670；1722.3；1722.9；1741；1684；1700；1700；1713.7
Physikochemische Eigenschaften
- Schmelzpunkt
- 48.5 °C · 48.5 °C
- Siedepunkt
- 210 · 210-211 °C(lit.)
- Dichte
- 1.047 g/mL · 1.047 g/mL at 25 °C(lit.)
- Dampfdruck
- 21.864 Pa · 21.864Pa at 25℃
- Brechungsindex
- 20 · n20/D 1.501(lit.)
- FEMA
- 3073 · 3073 | P-TOLYL ACETATE
- Flammpunkt
- 194 °F · 194 °F
- storage temp.
- Sealed in dry,Room Temperature
- Löslichkeit
- Insoluble in water
- Aggregatzustand
- powder to lump to clear liquid
- Wichte
- 1.052 · 1.052 (20/4℃)
- Farbe
- White or Colorless to Almost white or Almost colorless
- Geruch (Odor)
- 1 % · at 1.00 % in dipropylene glycol. narcissus phenolic animal
- Geruchsart
- floral
- Wasserlöslichkeit
- 1.195 g/L · 1.195g/L at 25℃
- JECFA Number
- 699 · 699
- Kosmetik-Inhaltsstoffe Funktionen
- PERFUMING
- InChI
- 1S/C9H10O2/c1-7-3-5-9(6-4-7)11-8(2)10/h3-6H,1-2H3
- InChIKey
- CDJJKTLOZJAGIZ-UHFFFAOYSA-N
- SMILES
- CC(=O)Oc1ccc(C)cc1
- LogP
- 2.11 at · 2.11 at 25℃
- CAS Datenbank
- 140 · 140-39-6(CAS DataBase Reference)
- NIST chemische Informationen
- 4 · Acetic acid, 4-methylphenyl ester(140-39-6)
- EPA chemische Informationen
- 4 · Acetic acid, 4-methylphenyl ester (140-39-6)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1855 reports by companies from 2 notifications to the ECHA C&L Inventory.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Gefahrenhinweise
Regulatory Information
Chemical: Acetic acid, 4-methylphenyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
2004/129/EC
Status: Cease Manufacture Update: 30-06-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/18821
Acetic acid, 4-methylphenyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Acetic acid, 4-methylphenyl ester: Human health tier I assessment
Hazards SummarySafe when used as a flavoring agent in food; [JECFA] A skin and strong eye irritant; Harmful by ingestion; [Sigma-Aldrich MSDS]
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Regulatorische Informationen
Regulatory Information
Chemical: Acetic acid, 4-methylphenyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
2004/129/EC
Status: Cease Manufacture Update: 30-06-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/18821
Acetic acid, 4-methylphenyl ester: Does not have an individual approval but may be used under an appropriate group standard
Sicherheitsdaten
- wgk
- 2
- tsca
- TSCA listed
- ridadr
- NA 1993 / PGIII
- hs_code
- 2915.39.3500
- RTECS-Nr.
- AJ7570000
- risk_code
- 22-36/37/38
- Toxizität
- The acute oral LD50 in rats was reported as 1.9 (1.12-3.23) g/kg (Denine, 1973). The acute dermal LD50 in rabbits was reported as 2.1 (1.24-3.57) g/kg (Denine, 1973).
- hazard_code
- Xn
- safety_code
- 26-36/37/39
- hazard_class
- 3
- Speicherklasse
- 10 - Combustible liquids
- Hazard Classifications
- Acute Tox. 4 Oral
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsCytoplasm；Extracellular
Verwendung und Herstellung
UsesUsed as a flavoring agent; [FDA]
Household ProductsInformation on 2 consumer products that contain Cresyl Acetate in the following categories is provided:；• Auto Products；• Commercial / Institutional
Use Classification
Fragrance Ingredients
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationAcetic acid, 4-methylphenyl ester: ACTIVE
Anwendungen
OccurrenceReported as a constituent of the essential oils of wallflower, cananga and ylang-ylang.
VerwendenPerfumery, flavoring.
Darstellung
synthetischeBy acetylation of p-cresol.
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