Heptan-4-olid

gamma-Heptalactone

HCID 7742

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Grundinformationen

CAS: 105-21-5
Standard-SMILES: CCCC1CCC(=O)O1
InChIKey: VLSVVMPLPMNWBH-UHFFFAOYSA-N
Summenformel: C7H12O2
Durchschnittliche Molmasse: 128,17 g/mol
Monoisotopische Masse: 128,08372962

Überblick

Dihydro-5-propyl-2(3H)-furanone is a lactone.

Namen und Bezeichner

Bevorzugter Name: gamma-Heptalactone
IUPAC: 5-propyloxolan-2-one
Lokaler Name: Heptan-4-olid
Englischer Name: 4-Heptanolide
Summenformel: C7H12O2
Molmasse: 128.17

Namen und Synonyme

gamma-Heptalactone105-21-54-Heptanolide5-propyloxolan-2-onegamma-Heptanolactone2(3H)-Furanone, dihydro-5-propyl-Heptan-4-olide1,4-HeptanolideHeptanolide-4,1gamma-Propiobutyrolactonegamma-Propyl-gamma-butyrolactoneFEMA No. 2539

Weitere Namen anzeigen

γ-HeptalactoneFEMA 25395-Propyldihydro-2(3H)-furanoneγ-heptalactoneΓ-HEPTALACTONEγ-Heptanolactone

.gamma.-Heptalactone.gamma.-Heptanolactone4-Hydroxyheptanoic acid, gamma-lactonegamma-Heptalactone (natural)DTXSID50476114-Propyl-4-hydroxybutanoic acid lactoneUNII-U4XIN3U7DHU4XIN3U7DH

Datenbank-Bezeichner

CAS: 105-21-5、57129-71-2
PubChem CID: 7742
DTXSID: DTXSID5047611
ChEMBL: CHEMBL365316
ChEBI: CHEBI:89744
UNII: U4XIN3U7DH
EC Number: 203-279-9
Nikkaji: J79.443K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,1
Polarare Oberfläche (TPSA): 26,3 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 9
Formalladung: 0
Komplexität: 109

Experimentelle und physikochemische Eigenschaften

Chemical ClassesOther Classes -> Lactones

LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Lactones [FA0704]

FragrancesFragrance Ingredient (gamma-Heptalactone) -> IFRA transparency List

Food Additives · 2 Einträge

FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

Food

Density0.997-1.004 (20 °C)

Flavoring AgentsEU Flavoring substances

Physikochemische Eigenschaften

Siedepunkt: 61 · 61-62 °C2 mm Hg(lit.)
Dichte: 0.999 g/mL · 0.999 g/mL at 25 °C(lit.)
Dampfdruck: 2.8 hPa · 2.8hPa at 20℃
Brechungsindex: 20 · n20/D 1.442(lit.)
FEMA: 2539 · 2539 | GAMMA-HEPTALACTONE
Flammpunkt: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Chloroform (Soluble), Methanol (Slightly)
Aggregatzustand: Oil
Farbe: Colourless
Geruch (Odor): 10 % · at 10.00 % in dipropylene glycol. sweet coconut nutty caramel tonka hay
Geruchsart: coconut
Biologische Quelle: synthetic
Wasserlöslichkeit: 23 g/L · 23g/L at 20℃
JECFA Number: 225 · 225
BRN: 109569 · 109569
Major Application: flavors and fragrances
Kosmetik-Inhaltsstoffe Funktionen: PERFUMING
InChI: 1S/C7H12O2/c1-2-3-6-4-5-7(8)9-6/h6H,2-5H2,1H3
InChIKey: VLSVVMPLPMNWBH-UHFFFAOYSA-N
SMILES: CCCC1CCC(=O)O1
LogP: 1 at · 1 at 20℃
CAS Datenbank: 105 · 105-21-5(CAS DataBase Reference)
NIST chemische Informationen: 2 · 2(3H)-furanone, dihydro-5-propyl-(105-21-5)
EPA chemische Informationen: 2 · 2(3H)-Furanone, dihydro-5-propyl- (105-21-5)

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 · 3 Einträge

This chemical does not meet GHS hazard criteria for 94.8% (1578 of 1664) of all reports.

Not Classified

Aggregated GHS information provided per 1664 reports by companies from 5 notifications to the ECHA C&L Inventory.

Gefahrenhinweise

Regulatory Information · 4 Einträge

Chemical: 2(3H)-Furanone, dihydro-5-propyl-

Regulation (EC) No 1831/2003 (amended)

REACH registered substance: Heptan-4-olide (EC: 203-279-9)

2(3H)-Furanone, dihydro-5-propyl-: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryA moderate skin irritant; [RTECS] Safe when used as a flavoring agent in food; [JECFA] An irritant; [Aldrich MSDS] See Butyrolactone.

Hazard Classes and CategoriesNot Classified

Toxikologische Informationen

Adverse EffectsNeurotoxin - Acute solvent syndrome

Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).

Sicherheitsdaten

wgk: 2
tsca: TSCA listed
hs_code: 29322090
RTECS-Nr.: LU3697000
risk_code: 38-36/38
Toxizität: rabbit,LD50,skin,> 5gm/kg (5000mg/kg),Food and Chemical Toxicology. Vol. 20, Pg. 703, 1982.
hazard_code: Xi
safety_code: 36-37/39-26
Speicherklasse: 10 - Combustible liquids
Hazard Classifications: Skin Irrit. 2

Chemie und Industrie

Pharmakologische Informationen

Cellular LocationsCytoplasm

Verwendung und Herstellung

UsesUsed as flavoring agent or adjuvant; [FDA]

Use Classification · 3 Einträge

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

General Manufacturing Information2(3H)-Furanone, dihydro-5-propyl-: ACTIVE

Anwendungen · 3 Einträge

Beschreibungy-Heptalactone has a sweet, nut-like, caramel odor and a malty, caramel, sweet, herbaceous taste. This substance may be obtained in low yields by hydrogenation of ethyl P-furylacrylate;1 by lactoniation of heptenoic acid; also by condensation of methylacrylate butyl alcohol using a catalyst.

OccurrenceReported found in green tea, asparagus, beer, strawberry, peach and beef

VerwendenFood additive.

Darstellung

synthetischeObtained in low yields by hydrogenation of ethyl β-furylacrylate; by lactoniation of heptonic acid; also by condensation of methylacrylate butyl alcohol using a catalyst.

Vor- und nachgelagerte Produkte

Vorgelagerte Rohstoffe

Hept-3-ensure

Anbieter100 Anbieter

国药集团化学试剂有限公司86-21-63210123 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]

武汉欣扬瑞和化学科技有限公司13720274133 · [email protected]

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HRID 684204als EduktTraining data from https://doi.org/10.1039/C8SC04228D (3/10)

HRID 2244120als Eduktuspto-grants-2010_03

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