Hexa-2,4-dienylisobutyrat
Propanoic acid, 2-methyl-, 2,4-hexadien-1-yl ester
Grundinformationen
- CAS
16491-24-0- Standard-SMILES
CC=CC=CCOC(=O)C(C)C- InChIKey
CVYBRMSQMLJGOI-UHFFFAOYSA-N- Summenformel
- C10H16O2
- Durchschnittliche Molmasse
- 168,23 g/mol
- Monoisotopische Masse
- 168,11502975
Namen und Bezeichner
- Bevorzugter Name
- Propanoic acid, 2-methyl-, 2,4-hexadien-1-yl ester
- IUPAC
- hexa-2,4-dienyl 2-methylpropanoate
- Lokaler Name
- Hexa-2,4-dienylisobutyrat
- Englischer Name
- Hexa-2,4-dienylisobutyrat
- Summenformel
- C10H16O2
- Molmasse
- 168.23
Namen und Synonyme
Hexa-2,4-dienyl isobutyrateSorbyl isobutyrate3,5-Hexadienyl isobutyrate16491-24-02,4-Hexadienyl 2-methylpropanoate2-Methylpropanoic acid 2,4-hexadienyl esterEINECS 240-551-6Isobutyric acid, 2,4-hexadienyl esterNSC 195147DTXSID4047414AI3-32966Propanoic acid, 2-methyl-, 2,4-hexadien-1-yl ester
Weitere Namen anzeigen
HexadienylisobutyratHEXADIENYL ISOBUTYRATEHexa-2,4-dienylisobutyrat2,4-HEXADIENYL ISOBUTYRATE2,4-hexadienyl2-methylpropanoateISOBUTYRIC ACID:2,4-HEXADIENYL ESTER2-methylpropanoicacid2,4-hexadienylesterPropanoicacid,2-methyl-,2,4-hexadienylester
DTXCID2027414Isobutyric acid, 2,4-hexadienyl ester (8CI)RefChem:176338Propanoic acid, 2-methyl-, 2,4-hexadienyl esterhexa-2,4-dienyl 2-methylpropanoate2,4-HEXADIENYLISOBUTYRATEhexa-2,4-dien-1-yl 2-methylpropanoateSCHEMBL872997
Datenbank-Bezeichner
- CAS
16491-24-0- PubChem CID
- 86015
- DTXSID
DTXSID4047414- ChEMBL
CHEMBL3187600- EC Number
- 240-551-6
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,7
- Polarare Oberfläche (TPSA)
- 26,3 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 5
- Schwere Atome
- 12
- Formalladung
- 0
- Komplexität
- 178
Experimentelle und physikochemische Eigenschaften
FragrancesFragrance Ingredient (2,4-Hexadienyl isobutyrate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.902-0.906
Solubility
Practically insoluble or insoluble in water
Soluble (in ethanol)
Boiling Point80 °C (15 mm Hg)
Refractive Index1.464-1.470
Physical DescriptionLight yellow liquid; Sweet, pineapple aroma with cinnamon undertones
Physikochemische Eigenschaften
- Siedepunkt
- 237.18 °C · 237.18°C (rough estimate)
- Dichte
- 0.9607 · 0.9607 (rough estimate)
- Brechungsindex
- 1.448 · 1.4480 (estimate)
- FEMA
- 4134 · 4134 | 2,4-HEXADIENYL ISOBUTYRATE
- Löslichkeit
- Almost insoluble in water, soluble in alcohol and oils.
- Farbe
- Colorless or very pale straw-colored liquid
- Geruch (Odor)
- Oily-sweet, fruity-green, Apple- and Galbarium-like odor with more sweetness and fruitiness than Galbanum
- Geruchsart
- green
- JECFA Number
- 1782 · 1782
- Kosmetik-Inhaltsstoffe Funktionen
- PERFUMING
- LogP
- 2.79 · 2.79
- EPA chemische Informationen
- 2 · 2,4-Hexadienyl isobutyrate (16491-24-0)
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 70.1% (89 of 127) of all reports.
Warning
H400 (29.9%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
P273, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 127 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory Information
Chemical: Propanoic acid, 2-methyl-, 2,4-hexadienyl ester
Propanoic acid, 2-methyl-, 2,4-hexadienyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Propanoic acid, 2-methyl-, 2,4-hexadienyl ester: Environment tier I assessment
Hazard Classes and CategoriesAquatic Acute 1 (29.9%)
Sicherheitsdaten
- tsca
- TSCA listed
- risk_code
- 50
- Toxizität
- rabbit,LD50,skin,> 5gm/kg (5000mg/kg),Food and Chemical Toxicology. Vol. 26, Pg. 339, 1988.
- hazard_code
- N
- safety_code
- 61
Chemie und Industrie
Verwendung und Herstellung
Use Classification
Fragrance Ingredients
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationPropanoic acid, 2-methyl-, 2,4-hexadien-1-yl ester: ACTIVE
Anwendungen
VerwendenHexa-2,4-dienylisobutyrat could undoubtedly be used as part of the topnote complex in many fragrance types, not only the floral and fruity ones. In Fougere types, rich in herbaceous notes, it can give quite interesting effects with or without the support of Oakrnoss. The Acetal is used in minute amounts in imitation fruit flavors, e. g. Melon, and in Mushroom flavors, etc. The concentration is about 0.1 to 1.0 ppm in the finished product.
Anbieter4 Anbieter
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
上海遐瑞医药科技有限公司+86 21 61551611
BOC Sciences[email protected]
上海问彩新材料科技有限公司15721586846 · [email protected]
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