4-Hydroxyhexan-3-on

4-Hydroxyhexan-3-one

HCID 95609

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Grundinformationen

CAS: 4984-85-4
Standard-SMILES: CCC(=O)C(O)CC
InChIKey: SKCYVGUCBRYGTE-UHFFFAOYSA-N
Summenformel: C6H12O2
Durchschnittliche Molmasse: 116,16 g/mol
Monoisotopische Masse: 116,08372962

Überblick

4-hydroxyhexan-3-one is a hexanone that is hexan-3-one substituted by a hydroxy group at position 4. It is a hexanone, a secondary alpha-hydroxy ketone and a secondary alcohol.

Namen und Bezeichner

Bevorzugter Name: 4-Hydroxyhexan-3-one
IUPAC: 4-hydroxyhexan-3-one
Lokaler Name: 4-Hydroxyhexan-3-on
Englischer Name: PROPIOIN
Summenformel: C6H12O2
Molmasse: 116.16

Namen und Synonyme

4-Hydroxyhexan-3-onePropioin4984-85-44-Hydroxy-3-hexanone3-Hexanone, 4-hydroxy-RB7X233LSRNSC-23087DTXSID40863474CHEBI:18351RefChem:99326DTXCID10812090225-637-3

Weitere Namen anzeigen

AI313026NSC 23087PropyroinAI3 13026PropionoinePropioin>

PropionoinMFCD000435723-Hydroxy-4-hexanone3-Hydroxyhexan-4-oneEINECS 225-637-3AI3-13026Ethyl .alpha.-hydroxypropyl ketoneSB83904

Datenbank-Bezeichner

CAS: 4984-85-4
PubChem CID: 95609
DTXSID: DTXSID40863474
ChEBI: CHEBI:18351
UNII: RB7X233LSR
EC Number: 225-637-3
Nikkaji: J24.211J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,7
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 3
Schwere Atome: 8
Formalladung: 0
Komplexität: 78,6

Experimentelle und physikochemische Eigenschaften

LipidsFatty Acyls [FA] -> Oxygenated hydrocarbons [FA12]

Flavoring AgentsEU Flavoring substances

Physikochemische Eigenschaften

Schmelzpunkt: -3.75 °C · -3.75°C (estimate)
Siedepunkt: 167 °C · 167 °C
Dichte: 0 · 0,95 g/cm3
Brechungsindex: 1.434 · 1.4340 (589.3 nm 21℃)
Flammpunkt: 54 °C · 54 °C
pka: 13.03 · 13.03±0.20(Predicted)
Aggregatzustand: clear liquid
Farbe: White to Yellow to Green
InChI: 1S/C6H12O2/c1-3-5(7)6(8)4-2/h5,7H,3-4H2,1-2H3
InChIKey: SKCYVGUCBRYGTE-UHFFFAOYSA-N
SMILES: CCC(O)C(=O)CC
LogP: 0.72 · 0.720 (est)
CAS Datenbank: 4984 · 4984-85-4(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P317, P321, P330, P362+P364, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 2 Einträge

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

3-Hexanone, 4-hydroxy-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

Sicherheitsdaten

wgk: WGK 3
ridadr: UN 1993C 3 / PGIII
hs_code: 2914.40.9000
risk_code: 36/37/38-20/21/22-10
hazard_code: Xn
safety_code: 26-36/37/39-36/37
hazard_class: 3
packing_group: III
Speicherklasse: 3 - Flammable liquids
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralFlam. Liq. 3