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Grundinformationen
- Standard-SMILES
CCCC(=O)OCCC(C)C- InChIKey
PQLMXFQTAMDXIZ-UHFFFAOYSA-N- Summenformel
- C9H18O2
- Durchschnittliche Molmasse
- 158,241 g/mol
- Monoisotopische Masse
- 158,13067982
Namen und Bezeichner
- Bevorzugter Name
- Isopentyl butyrate
- IUPAC
- 3-Methylbutyl butanoate
- Lokaler Name
- 3-Methylbutylbutyrat
- Englischer Name
- Isoamyl butyrate
- Summenformel
- C9H18O2
- Molmasse
- 158.24
Namen und Synonyme
Datenbank-Bezeichner
- CAS
106-27-4- PubChem CID
- 7795
- DTXSID
DTXSID3042059- ChEMBL
CHEMBL3187370- ChEBI
CHEBI:87422- UNII
- 505AFM77VU
- EC Number
- 203-380-8
- Nikkaji
- J3.243C
Eigenschaften
Physikochemische Eigenschaften
- Schmelzpunkt
- -73 °C · -73 °C
- Siedepunkt
- 184 · 184-185 °C (lit.)
- Dichte
- 0.862 g/mL · 0.862 g/mL at 25 °C (lit.)
- Dampfdichte
- 5.45 · 5.45 (vs air)
- Dampfdruck
- 1.1 hPa · 1.1 hPa (20 °C)
- FEMA
- 2060 · 2060 | ISOAMYL BUTYRATE
- Brechungsindex
- 20 · n20/D 1.411(lit.)
- Flammpunkt
- 136 °F · 136 °F
- storage temp.
- 30 °C · Store below +30°C.
- Löslichkeit
- 0.5 g/l · 0.5g/l
- Aggregatzustand
- liquid
- Farbe
- Colorless to Almost colorless
- Wichte
- 0.866 · 0.866 (20/4℃)
- Geruch (Odor)
- 100 % · at 100.00 %. fruity green apricot pear banana
- Geruchsart
- fruity
- Biologische Quelle
- synthetic
- Wasserlöslichkeit
- 184.7 mg/L · 184.7mg/L at 20℃
- Merck
- 14 · 14,5115
- JECFA Number
- 45 · 45
- Henry's Law Constant
- 1.1 · 1.1×10-2 mol/(m3Pa) at 25℃, Brockbank (2013)
- Dielectric constant
- 3.9 · 3.9(20℃)
- Major Application
- flavors and fragrances
- Kosmetik-Inhaltsstoffe Funktionen
- PERFUMING
- InChI
- 1S/C9H18O2/c1-4-5-9(10)11-7-6-8(2)3/h8H,4-7H2,1-3H3
- InChIKey
- PQLMXFQTAMDXIZ-UHFFFAOYSA-N
- SMILES
- CCCC(=O)OCCC(C)C
- LogP
- 3.99 at · 3.99 at 22.4℃
- CAS Datenbank
- 106 · 106-27-4(CAS DataBase Reference)
- NIST chemische Informationen
- 3 · Butanoic acid, 3-methylbutyl ester(106-27-4)
- EPA chemische Informationen
- Isoamyl butyrate (106-27-4)
Sicherheit und Regulatorisches
Sicherheitsdaten
- wgk
- 1
- tsca
- TSCA listed
- ridadr
- UN 3272 3/PG 3
- hs_code
- 29156019
- RTECS-Nr.
- ET5034000
- risk_code
- 36/37/38
- Toxizität
- LD50 orally in Rabbit: > 5000 mg/kg LD50 dermal Rabbit > 5000 mg/kg
- hazard_code
- Xi
- safety_code
- 26-36/37/39-24/25
- hazard_class
- 3
- packing_group
- III
- Speicherklasse
- 3 - Flammable liquids
- Hazard Classifications
- Aquatic Chronic 3Flam. Liq. 3
Chemie und Industrie
Anwendungen
BeschreibungIsoamyl butyrate has a strong, characteristic, fruity (pear-like) odor and a sweet, corresponding taste. Usually prepared by esterification of commercial isoamyl alcohols with butyric acid by heating in the presence of TwitchelFs reagent; or by fermentation from butyric acid and isoamyl alcohol.
OccurrenceReported found in the oil of Eucalyptus macarthuri and in coconut oil. Also reported found in apple, apricot, banana, kumquat peel oil, guava, grapes, melon, strawberry, tomato, cheeses, beer, cognac, rum, Scotch whiskey, cider, grape wines, port, honey, yellow passion fruit, plum, mango, plum wine, cashew apple, cherimoya, bilberry wine, mountain papaya, Roman chamomile, mastic gum leaf and fruit oil.
VerwendenIsoamyl Butyrate is a synthetic flavoring agent that is a stable, col- orless liquid of strong fruity odor. it is usually prepared by esterifica- tion of isoamyl alcohols with butyric acid. it is soluble in most fixed oils and mineral oil and is insoluble in glycerin and propylene gly- col. storage should be in glass, tin, or resin-lined containers. it is used in fruit flavors such as pineapple, raspberry, and strawberry and has application in dessert gels, puddings, and baked goods at 50–60 ppm.
Darstellung
synthetischeUsually prepared by esterification of commercial isoamyl alcohols with butyric acid by heating in the presence of Twitchell’s reagent; or by fermentation from butyric acid and isoamyl alcohol
Vor- und nachgelagerte Produkte
Vorgelagerte Rohstoffe
Anbieter50 Anbieter
Ergänzende Hinweise
DefinitionChEBI: The butanoate ester of isoamylol.
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