(Z)-Hexadec-11-enal

11-Hexadecenal, (11Z)-

HCID 5364495CAS 53939-28-9

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Grundinformationen

Standard-SMILES: CCCC/C=C\CCCCCCCCCC=O
InChIKey: AMTITFMUKRZZEE-WAYWQWQTSA-N
Summenformel: C16H30O
Durchschnittliche Molmasse: 238,41 g/mol
Monoisotopische Masse: 238,22966558

Überblick

(Z)-hexadec-11-enal is a hexadecenal containing a double bond at position 11 (the cis-stereoisomer). Major pheromone component detected in the whole-animal male Helicoverpa zea antennal preparations. It has a role as a pheromone and an epitope.

Namen und Bezeichner

Bevorzugter Name: 11-Hexadecenal, (11Z)-
IUPAC: (Z)-hexadec-11-enal
Lokaler Name: (Z)-Hexadec-11-enal
Englischer Name: CIS-11-HEXADECENAL
Summenformel: C16H30O
Molmasse: 238.41

Namen und Synonyme

(Z)-11-Hexadecenal(Z)-Hexadec-11-enal11-Hexadecenal, (11Z)-DTXSID1032303733PD1I6EICHEBI:146175DTXCID9012303HEXADECENAL, (Z)-11-RefChem:437245cis-11-Hexadecenal53939-28-9Chokegard

Weitere Namen anzeigen

HexadecenalZ-1VIRELUREZ11-16CHOai3-3593711Z-16CHO(Z)-11-HDALhercondisrupt

Heliothis pheromone(11Z)-hexadec-11-enal11Z-Hexadecenal11-HEXADECENAL, (Z)-MFCD00010124Z-11-hexadecenalHercon disruptNomate chokegard

Datenbank-Bezeichner

CAS: 53939-28-9
PubChem CID: 5364495
DTXSID: DTXSID1032303
ChEMBL: CHEMBL3185124
ChEBI: CHEBI:146175
UNII: 733PD1I6EI
EC Number: 258-876-7
Nikkaji: J706D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 6,1
Polarare Oberfläche (TPSA): 17,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 13
Schwere Atome: 17
Formalladung: 0
Komplexität: 172

Experimentelle und physikochemische Eigenschaften

LipidsFatty Acyls [FA] -> Fatty aldehydes [FA06]

Pesticides · 2 Einträge

Agrochemicals -> Pesticide active substances

Active substance -> EU Pesticides database: Approved

Collision Cross Section163.6 Å² [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID1032303]

Physikochemische Eigenschaften

Siedepunkt: 132 °C · 132 °C / 1mmHg
Dichte: 0.963 g/mL · 0.963 g/mL at 20 °C(lit.)
Brechungsindex: 20 · n20/D 1.455(lit.)
Flammpunkt: 142 °F · 142 °F
storage temp.: 2 · 2-8°C
Löslichkeit: Chloroform (Slightly), Ethyl Acetate (Slightly)
Aggregatzustand: liquid
Farbe: Colourless
Geruch (Odor): 100 % · at 100.00%. waxy
BRN: 1867354 · 1867354
Stabilität: Stable. Combustible. Incompatible with strong oxidizing agents, strong bases.
InChI: 1S/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h5-6,16H,2-4,7-15H2,1H3/b6-5-
InChIKey: AMTITFMUKRZZEE-WAYWQWQTSA-N
SMILES: [H]C(=O)CCCCCCCCC\C=C/CCCC
LogP: 6.618 · 6.618 (est)
CAS Datenbank: 53939 · 53939-28-9(CAS DataBase Reference)
EPA chemische Informationen: -11 · (Z)-11-Hexadecenal (53939-28-9)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H304 (57.1%): May be fatal if swallowed and enters airways [Danger Aspiration hazard]

P261, P264, P264+P265, P271, P272, P273, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P331, P332+P317, P333+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 182 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 2 Einträge

Commission Regulation (EC) No 2229/2004

2008/127, Reg. (EU) 2017/195, Reg. (EU) 2021/745, Reg. (EU) 2022/1251, Reg. (EU) No 540/2011, Reg. (EU) No 918/2014, Reg. (EU)2020/1160

Hazard Classes and CategoriesAsp. Tox. 1 (57.1%)

Sicherheitsdaten

F: 10
wgk: 2
tsca: TSCA listed
ridadr: UN3082 - class 9 - PG 3 - DOT NA1993 - Environmentally hazardous substances, liquid, n.o.s. HI: all (not BR)
hs_code: 2912.19.5000
RTECS-Nr.: MM0350000
risk_code: 36/37/38-50
hazard_code: Xi,N
safety_code: 26-36-61
hazard_class: IRRITANT
Speicherklasse: 10 - Combustible liquids
Hazard Classifications: Aquatic Acute 1Eye Irrit. 2Skin Irrit. 2STOT SE 3