Allylacetoacetat

Allyl acetoacetate

HCID 70701CAS 1118-84-9

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Grundinformationen

Standard-SMILES: C=CCOC(=O)CC(C)=O
InChIKey: AXLMPTNTPOWPLT-UHFFFAOYSA-N
Summenformel: C7H10O3
Durchschnittliche Molmasse: 142,15 g/mol
Monoisotopische Masse: 142,06299418

Namen und Bezeichner

Bevorzugter Name: Allyl acetoacetate
IUPAC: prop-2-enyl 3-oxobutanoate
Lokaler Name: Allylacetoacetat
Englischer Name: (2-Propenyl) 3-oxobutanoate
Summenformel: C7H10O3
Molmasse: 142.15

Namen und Synonyme

Allyl acetoacetate1118-84-9Allyl acetylacetateAcetoacetic acid, allyl esterButanoic acid, 3-oxo-, 2-propenyl esterUNII-8HX066J62PAI3-049778HX066J62PEINECS 214-269-9NSC-24280Acetylacetic acid, allyl esterDTXSID40149740

Weitere Namen anzeigen

Allyl 3-oxobutanoateAC-ALLYLAllyl 3-oxo-butyrateAllylacetoacetate,98%Allyl Acetoacetate >Acetessigsureallylester2-PROPENYL ACETOACETATE

EC 214-269-9NSC 24280Allyl 3oxobutanoateRefChem:110856DTXCID4072231Butanoic acid, 3oxo, 2propenyl ester214-269-9AXLMPTNTPOWPLT-UHFFFAOYSA-N

Datenbank-Bezeichner

CAS: 1118-84-9
PubChem CID: 70701
DTXSID: DTXSID40149740
UNII: 8HX066J62P
EC Number: 214-269-9
Nikkaji: J101.267C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,6
Polarare Oberfläche (TPSA): 43,4 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 5
Schwere Atome: 10
Formalladung: 0
Komplexität: 149

Experimentelle und physikochemische Eigenschaften

Chemical ClassesOther Classes -> Other Organic Compounds

SpringerMaterials PropertiesOptical coefficient

Vapor Pressure1.0 [mmHg]

Physical DescriptionClear colorless liquid; [Sigma-Aldrich MSDS]

Physikochemische Eigenschaften

Schmelzpunkt: -70 °C · -70 °C
Siedepunkt: 194 · 194-195 °C737 mm Hg(lit.)
Dichte: 1.037 g/mL · 1.037 g/mL at 25 °C(lit.)
Dampfdruck: 0.2 hPa · 0.2 hPa (20 °C)
Brechungsindex: 20 · n20/D 1.439(lit.)
Flammpunkt: 75 °C · 75 °C
storage temp.: 2 · Sealed in dry,2-8°C
Löslichkeit: 48 g/l · 48g/l
pka: 10.53 · 10.53±0.46(Predicted)
Aggregatzustand: clear liquid
Farbe: Colorless to Light yellow to Light orange
PH: 3.7 · 3.7 (48g/l, H2O, 20℃)
Explosionsgrenze: 1.15 % · 1.15%(V)
Wasserlöslichkeit: 50 g/L · 50 g/L (20 ºC)
BRN: 1758569 · 1758569
Henry's Law Constant: 1.2 · 1.2×101 mol/(m3Pa) at 25℃, Ebert et al. (2023)
InChI: 1S/C7H10O3/c1-3-4-10-7(9)5-6(2)8/h3H,1,4-5H2,2H3
InChIKey: AXLMPTNTPOWPLT-UHFFFAOYSA-N
SMILES: O(CC=C)C(=O)CC(=O)C
LogP: 0.146 at · 0.146 at 27℃
CAS Datenbank: 1118 · 1118-84-9(CAS DataBase Reference)
NIST chemische Informationen: 3 · Butanoic acid, 3-oxo-, 2-propenyl ester(1118-84-9)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (57.5%): Toxic if swallowed [Danger Acute toxicity, oral]

P262, P264, P270, P280, P301+P316, P301+P317, P302+P352, P316, P321, P330, P332+P317, P361+P364, P362+P364, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 87 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 3 Einträge

Chemical: Butanoic acid, 3-oxo-, 2-propenyl ester

Status: Cease Manufacture Update: 09-08-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/12439

Allyl acetoacetate: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryAn irritant; Toxic by ingestion, inhalation, and skin absorption; [Sigma-Aldrich MSDS] See Methyl acetoacetate.

Hazard Classes and CategoriesAcute Tox. 3 (57.5%)

Sicherheitsdaten

F: 10-23
wgk: 1
ridadr: UN 2810 6.1/PG 3
hs_code: 29183000
risk_code: 22-24-38
Toxizität: LD50 orally in Rabbit: 259 mg/kg LD50 dermal Rat 266 mg/kg
hazard_code: T
safety_code: 36/37-45-36/37/39-28A
hazard_class: 6.1
packing_group: III
Speicherklasse: 6.1C - Combustible, acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: Acute Tox. 3 DermalAcute Tox. 3 OralSkin Irrit. 2
Selbstentzündungstemperatur: 300 °C