Grundinformationen
- CAS
122-72-5- Standard-SMILES
CC(=O)OCCCc1ccccc1- InChIKey
JRJGKUTZNBZHNK-UHFFFAOYSA-N- Summenformel
- C11H14O2
- Durchschnittliche Molmasse
- 178,23 g/mol
- Monoisotopische Masse
- 178,09937969
Überblick
3-phenylpropyl acetate is the acetate ester of 3-phenylpropan-1-ol. It has a role as a metabolite and a fragrance. It is a member of benzenes and an acetate ester.
Namen und Bezeichner
- Bevorzugter Name
- 3-Phenylpropyl acetate
- IUPAC
- 3-phenylpropyl acetate
- Lokaler Name
- 3-Phenylpropylacetat
- Englischer Name
- 3-Phenylpropyl acetate
- Summenformel
- C11H14O2
- Molmasse
- 178.23
Namen und Synonyme
3-Phenylpropyl acetate122-72-5Hydrocinnamyl acetateBenzenepropanol, acetateBenzenepropanol, 1-acetate1-PROPANOL, 3-PHENYL-, ACETATEFEMA No. 2890DTXSID2047648AKW166708INSC-404453DTXCID0027648CHEBI:81257
Weitere Namen anzeigen
PHENYL PROPYL ACETATEFEMA 2890PHENYLPROPYLACETAT3-PhenylpropylacetatBenzenepropyl acetateBenzenepropanol,acetatePHENYL-3-PROPYL-ACETATEHYDROXYCINNAMYL ACETATE
RefChem:95343204-569-83-Phenyl-1-propyl acetatePhenylpropyl acetate(3-Acetoxypropyl)benzene3-Phenyl-1-propanol, acetate3-Acetoxy-1-phenylpropane1-Acetoxy-3-phenylpropane
Datenbank-Bezeichner
- CAS
122-72-5- PubChem CID
- 31226
- DTXSID
DTXSID2047648- ChEBI
CHEBI:81257
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,5
- Polarare Oberfläche (TPSA)
- 26,3 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 5
- Schwere Atome
- 13
- Formalladung
- 0
- Komplexität
- 148
Experimentelle und physikochemische Eigenschaften
SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (3-Phenylpropyl acetate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.011-1.020
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water; soluble in oils
miscible (in ethanol)
Boiling Point
244.00 to 245.00 °C. @ 760.00 mm Hg
244-245 °C
Refractive Index1.494-1.498
Physical DescriptionColourless liquid, floral spicy odour
Physikochemische Eigenschaften
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 98.8% (318 of 322) of all reports.
Not Classified
Aggregated GHS information provided per 322 reports by companies from 2 notifications to the ECHA C&L Inventory.
Gefahrenhinweise
Regulatory Information
Chemical: Benzenepropanol, acetate
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Status: Cease Manufacture Update: 07-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/18693
Benzenepropanol, acetate: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesNot Classified
Sicherheitsdaten
- wgk
- 2
- tsca
- TSCA listed
- hs_code
- 2915 39 00
- RTECS-Nr.
- UB9000000
- Toxizität
- LD50 orally in Rabbit: 4700 mg/kg
- safety_code
- 24/25
- Speicherklasse
- 10 - Combustible liquids
- Selbstentzündungstemperatur
- 445 °C
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsMembrane
Verwendung und Herstellung
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationBenzenepropanol, 1-acetate: ACTIVE
Anwendungen
OccurrenceReported found among the constituents of the essential oils of narcissus and Heracleum candicans and probably in cinnamon. It is also reported found in guava fruit, guava peel, melon, cassia leaf and rum.
Verwenden3-Phenylpropyl Acetate is used in perfume compositions as a modifier in Hyacinth, Rose, Oriental bases, Lilac and Lily, Reseda, etc., and it blends well with the “rose alcohols”, the Linalool family, Styrax and Ylang, Labdanum, Amylsalicylate, etc. Its neutral sweetness makes it versatile, but it does not lend much odour power to a composition. Smaller amounts are used in spice flavours, fruit complexes, and certain berry flavors, including Cherry. The concentration in such flavours is equivalent to 0.5 to 10 ppm in the functional product.
Darstellung
synthetischeBy acetylation of the corresponding alcohol.
Vor- und nachgelagerte Produkte
Vorgelagerte Rohstoffe
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