Grundinformationen
- Standard-SMILES
C=CCCCC=C- InChIKey
GEAWFZNTIFJMHR-UHFFFAOYSA-N- Summenformel
- C7H12
- Durchschnittliche Molmasse
- 96,17 g/mol
- Monoisotopische Masse
- 96,09390038
Namen und Bezeichner
- Bevorzugter Name
- 1,6-Heptadiene
- IUPAC
- hepta-1,6-diene
- Englischer Name
- 1,6-Heptadiene
- Summenformel
- C7H12
- Molmasse
- 96.17
Namen und Synonyme
1,6-HEPTADIENE3070-53-9CH2=CH(CH2)3CH=CH2DTXSID2062828RefChem:73621DTXCID1038244626-010-0GEAWFZNTIFJMHR-UHFFFAOYSA-NHepta-1,6-dieneMFCD000086671,6-Heptadiene, 99%SCHEMBL21376
Weitere Namen anzeigen
1,6-Heptadiene>1,6-HEPTADIENE 99%1,6-Heptadiene,99%1,5-HEPTADIENE 99%1,6-HEPTADIENE 98% MIN.1,6-Heptadiene ISO 9001:2015 REACH
SCHEMBL143349SCHEMBL145152SCHEMBL148133SCHEMBL148792SCHEMBL277475SCHEMBL3498191SCHEMBL5675181AKOS025295109
Datenbank-Bezeichner
- CAS
3070-53-9- PubChem CID
- 16968
- DTXSID
DTXSID2062828- EC Number
- 626-010-0
- Nikkaji
- J125.182A
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 3
- Polarare Oberfläche (TPSA)
- 0 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 0
- Frei drehbare Bindungen
- 4
- Schwere Atome
- 7
- Formalladung
- 0
- Komplexität
- 45,1
Experimentelle und physikochemische Eigenschaften
SpringerMaterials PropertiesDensity
Physikochemische Eigenschaften
- Schmelzpunkt
- -129.4 · -129.4--129 °C (lit.)
- Siedepunkt
- 89 · 89-90 °C (lit.)
- Dichte
- 0.714 g/mL · 0.714 g/mL at 25 °C (lit.)
- Brechungsindex
- 20 · n20/D 1.414(lit.)
- Flammpunkt
- -10 °C · -10 °C
- storage temp.
- 2 · 2-8°C
- Aggregatzustand
- clear liquid
- Farbe
- Colorless to Almost colorless
- Wasserlöslichkeit
- 44 mg/L · 44mg/L(25 ºC)
- BRN
- 1731760 · 1731760
- Henry's Law Constant
- 5.6 · 5.6×10-5 mol/(m3Pa) at 25℃, Plyasunov and Shock (2000)
- InChI
- 1S/C7H12/c1-3-5-7-6-4-2/h3-4H,1-2,5-7H2
- InChIKey
- GEAWFZNTIFJMHR-UHFFFAOYSA-N
- SMILES
- C=CCCCC=C
- CAS Datenbank
- 3070 · 3070-53-9(CAS DataBase Reference)
- EPA chemische Informationen
- 1 · 1,6-Heptadiene (3070-53-9)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Danger
H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P301+P316, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P331, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Hazard Classes and CategoriesFlam. Liq. 2 (100%)
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 3295 3/PG 2
- hs_code
- 2901.29.5000
- risk_code
- 11-36/37/38-65
- hazard_code
- F,Xn
- safety_code
- 16-26-62
- hazard_class
- 3.1
- packing_group
- II
- Speicherklasse
- 3 - Flammable liquids
- Hazard Classifications
- Asp. Tox. 1Eye Irrit. 2Flam. Liq. 2Skin Irrit. 2STOT SE 3
Chemie und Industrie
Verwendung und Herstellung
General Manufacturing Information1,6-Heptadiene: INACTIVE
Anwendungen
Verwenden1,6-Heptadiene has been used as a starting reagent in asymmetric synthesis of all stereoisomers of 6-methylpipecolic acids.
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