Hepta-1,6-dien-4-ol

HCID 17902CAS 2883-45-6

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Grundinformationen

Standard-SMILES: C=CCC(O)CC=C
InChIKey: UTGFOWQYZKTZTN-UHFFFAOYSA-N
Summenformel: C7H12O
Durchschnittliche Molmasse: 112,17 g/mol
Monoisotopische Masse: 112,088815

Überblick

1,6-Heptadien-4-ol is a secondary alcohol.

Namen und Bezeichner

Bevorzugter Name: Hepta-1,6-dien-4-ol
IUPAC: hepta-1,6-dien-4-ol
Lokaler Name: Hepta-1,6-dien-4-ol
Englischer Name: 1,6-HEPTADIEN-4-OL
Summenformel: C7H12O
Molmasse: 112.17

Namen und Synonyme

Hepta-1,6-dien-4-ol1,6-HEPTADIEN-4-OLEINECS 220-742-0NSC 97509AI3-37263BRN 17369424-01-00-02249 (Beilstein Handbook Reference)DTXSID70870999Hepta1,6dien4olRefChem:783575DTXCID30818675220-742-0

Weitere Namen anzeigen

4-hepta-1,6-dienol1,6-Heptadien-4-ol,97%1,6-HEPTADIEN-4-OL 97%1,6-Heptadien-4-ol, 97% 5GR1,6-HEPTADIEN-4-OL ISO 9001：2015 REACH

2883-45-61,6-Heptadiene-4-olMFCD00008663diallylcarbinolVD28S33WW8NSC97509NSC-97509UNII-VD28S33WW8

Datenbank-Bezeichner

CAS: 2883-45-6
PubChem CID: 17902
DTXSID: DTXSID70870999
ChEBI: CHEBI:229301
UNII: VD28S33WW8
EC Number: 220-742-0
Nikkaji: J49.271J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,8
Polarare Oberfläche (TPSA): 20,2 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 4
Schwere Atome: 8
Formalladung: 0
Komplexität: 66,5

Experimentelle und physikochemische Eigenschaften

PolymersOther Classes -> Alcohols and Polyols, Other

Physical DescriptionLiquid; [Sigma-Aldrich MSDS]

Physikochemische Eigenschaften

Siedepunkt: 151 °C · 151 °C (lit.)
Dichte: 0.864 g/mL · 0.864 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.45(lit.)
Flammpunkt: 104 °F · 104 °F
storage temp.: 2 · Inert atmosphere,2-8°C
Aggregatzustand: Liquid
Farbe: Clear colorless to light yellow
InChI: InChI=1S/C7H12O/c1-3-5-7(8)6-4-2/h3-4,7-8H,1-2,5-6H2
InChIKey: UTGFOWQYZKTZTN-UHFFFAOYSA-N
SMILES: C=CCC(O)CC=C
LogP: 1.911 · 1.911 (est)
CAS Datenbank: 2883 · 2883-45-6(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, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 4 notifications to the ECHA C&L Inventory.

Gefahrenhinweise

Hazards SummaryIntravenous LD50 (mouse) = 180 mg/kg; [RTECS] May cause irritation; [Sigma-Aldrich MSDS]

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

Sicherheitsdaten

wgk: 3
ridadr: UN 1987 3/PG 3
hs_code: 29052990
RTECS-Nr.: MI5450000
risk_code: 10
safety_code: 16
hazard_class: 3.2
packing_group: III
Speicherklasse: 3 - Flammable liquids
Hazard Classifications: Flam. Liq. 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden1,6-Heptadien-4-ol (monoterpene alcohol) was used as the internal standard in the quantitation and identification of the important aroma components in wine. It was used to study the co- and terpolymerization reactions of carbon monoxide and propene with dicationic biphosphine palladium(II) as the catalyst.