7-Methyl-3-methylenocta-1,6-dien

β-myrcene · BETA-MYRCENE · OIL · b-Myrcene · 7-methyl-3-methyleneocta-1,6-diene · 7-METHYL-3-METHYLENE-1,6-OCTADIENE · 1,6-Octadiene, 7-methyl-3-methylene- · FEMA 2762

https://huagongshe.com/de/chemical/31253

Molekülstruktur von 7-Methyl-3-methylenocta-1,6-dien

Identifikatoren & physikalische Daten

CAS No.	123-35-3
Summenformel	C10H16
Durchschnittliche Molmasse	136,23 g/mol
Monoisotopische Masse	136,12520051 g/mol
SMILES	C=CC(=C)CCC=C(C)C
InChIKey	UAHWPYUMFXYFJY-UHFFFAOYSA-N
PubChem CID	31253
ChEMBL	CHEMBL455491
ChEBI	CHEBI:17221
EC No.	204-622-5
DTXSID	DTXSID6025692
Lokaler Name	7-Methyl-3-methylenocta-1,6-dien

Chemische & physikalische Eigenschaften

XLogP	4,3
Polarare Oberfläche (TPSA)	0
H-Brücken-Donoren	0
H-Brücken-Akzeptoren	0
Frei drehbare Bindungen	4
Schwere Atome	10
Formalladung	0
Komplexität	145
LogP (Verteilungskoeffizient)	log Kow = 4.334.17
Geruch	PleasantTerpene odor
Geschmack	SWEET, CITRUS
Dichte	0.794 at 20 °C/4 °CDensity: 0.7959 at 25 °C/25 °Cmax absorption (isooctane): 224.5 nm /alpha-Myrcene/0.789-0.7930.791 g/mL at 25 °C (lit.)
Color/Form	Yellow, oily liquid
Löslichkeit	Soluble in alcohol, chloroform, ether, glacial acetic acidSoluble in ethanol and benzeneSoluble in oxygenated and chlorinated solvents.In water, 5.60 mg/L at 25 °CIn water, 4.09 mg/L at 25 °C0.0056 mg/mL at 25 °Cwater: soluble0.00109g/L at 20°Cpractically insoluble
Flammpunkt	103 °F (USCG, 1999)
Siedepunkt	332.6 °F at 760 mmHg (USCG, 1999)167 °C166.00 to 167.00 °C. @ 760.00 mm Hg166-167 °C167 °C (lit.)
Decomposition	When heated to decomposition it emits acrid smoke and irritating fumes.
Schmelzpunkt	< -10 °C<-10 °C
Dampfdruck	4.61 mmHg (USCG, 1999)2.01 [mmHg]2.09 mm Hg at 25 °C~7 mm Hg ( 20 °C)
Brechungsindex	Triply unsaturated aliphatic hydrocarbonIndex of refraction: 1.471 at 20 °C (81% Myrcene)Index of refraction: 1.4709 at 20 °Cmax absorption (ethanol): 226 nm (epsilon = 16,100)1.466-1.471n20/D 1.469(lit.)
Dampfdichte	4.7 (vs air)
FEMA	2762 \| MYRCENE
Lagerbedingungen	2-8°C
Aggregatzustand	Viscous Liquid
Farbe	Clear light yellow
pH	7 (H2O, 20℃)(saturated aqueous solution)
Geruch	at 5.00 % in dipropylene glycol. peppery terpene spicy balsam plastic
Geruchsart	spicy
Biologische Quelle	synthetic
Merck	14,6331
JECFA Number	1327
BRN	1719990
Henry-Konstante	4.0×10-4 mol/(m3Pa) at 25℃, Plyasunov and Shock (2000)
Dielektrizitätskonstante	2.0(Ambient)
Stabilität	Unstable - may be inhibited by the addition of ca. 400 ppm tenox GT-1 or 1000 ppm BHT. Flammable. Incompatible with strong oxidizing agents, radical initiators.
Hauptanwendungen	flavors and fragrances
Kosmetik-Inhaltsstoffe Funktionen	SKIN PROTECTINGFLAVOURINGSKIN CONDITIONING - MISCELLANEOUS
InChI	1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7H,1,4,6,8H2,2-3H3
InChIKey	UAHWPYUMFXYFJY-UHFFFAOYSA-N
SMILES	C\C(C)=C/CCC(=C)C=C
LogP (Verteilungskoeffizient)	4.82 at 30℃
CAS Datenbank	123-35-3(CAS DataBase Reference)
NIST chemische Informationen	Beta-myrcene(123-35-3)
EPA chemische Informationen	Myrcene (123-35-3)

Sicherheit & Vorschriften

GHS-Einstufung	DangerH226 (99.8%): Flammable liquid and vapor [Warning Flammable liquids]H304 (99%): May be fatal if swallowed and enters airways [Danger Aspiration hazard]H315 (85.6%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (85.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H400 (14.6%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]H412 (18.7%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]P210, P233, P240, P241, P242, P243, P264, P264+P265, P273, P280, P301+P316, P302+P352, P303+P361+P353, P305+P351+P338, P321, P331, P332+P317, P337+P317, P362+P364, P370+P378, P391, P403+P235, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 2180 reports by companies from 35 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Regulatorische Informationen	Chemical: 1,6-Octadiene, 7-methyl-3-methylene-Hazard Traits - CarcinogenicityAuthoritative List - IARC Carcinogens - 2BProp 65Report - regardless of intended function of ingredient in the productRegulation (EC) No 1831/2003 (amended)1,6-Octadiene, 7-methyl-3-methylene- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,6-Octadiene, 7-methyl-3-methylene- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)Status: Active Update: 30-06-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/14795Status: Active Update: 11-02-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/331501,6-Octadiene, 7-methyl-3-methylene-: Does not have an individual approval but may be used under an appropriate group standard

GHS-Einstufung

DangerH226 (99.8%): Flammable liquid and vapor [Warning Flammable liquids]H304 (99%): May be fatal if swallowed and enters airways [Danger Aspiration hazard]H315 (85.6%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (85.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H400 (14.6%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]H412 (18.7%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]P210, P233, P240, P241, P242, P243, P264, P264+P265, P273, P280, P301+P316, P302+P352, P303+P361+P353, P305+P351+P338, P321, P331, P332+P317, P337+P317, P362+P364, P370+P378, P391, P403+P235, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 2180 reports by companies from 35 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Regulatorische Informationen

Chemical: 1,6-Octadiene, 7-methyl-3-methylene-Hazard Traits - CarcinogenicityAuthoritative List - IARC Carcinogens - 2BProp 65Report - regardless of intended function of ingredient in the productRegulation (EC) No 1831/2003 (amended)1,6-Octadiene, 7-methyl-3-methylene- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,6-Octadiene, 7-methyl-3-methylene- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)Status: Active Update: 30-06-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/14795Status: Active Update: 11-02-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/331501,6-Octadiene, 7-methyl-3-methylene-: Does not have an individual approval but may be used under an appropriate group standard

Anwendungen & Verwendung

Beschreibung

Myrcene has a pleasant odor. Prepared from linalool.

Occurrence

Reported found in Mircia acris D.C.; in the distillates from leaves of Rhus cotinus and Barosma venustum (52 and 43%, respectively); in lemongrass, cypress, artemisia; in the fruits of Phellodendron amurense (92%) and Phellodendron japonicum; in the oils of Picea balsamea, Tsuga canadenis, Abies balsamea, clary sage and others. Also reported in over 200 foods and beverages including citrus peel oils and juices, apricot, sweet and sour cherry, berries, guava, pineapple, carrot, celery, potato, bell pepper, black currants, anise, anise seed, cardamom, cinnamon, cassia, clove, capsicum varities, ginger, mentha oils, mace, parsley, thyme, cheeses, cream, pork, hop oil, beer, white wine, rum, cocoa, coffee, tea, mango, tamarind, coriander, gin, sweet bay, prickly pear, calamus, dill, lovage, caraway, buckwheat, corn, basil, fennel, kiwifruit, rosemary, myrtle berry, turmeric, lemon balm, sage, pimento, angelica oil, Roman and German chamomile oil, eucalyptus and mastic gum oil

Verwenden

Myrcene is the suitable synthetic standard used in the identification of E-myrcenol (2-methyl-6-methylene-E-2,7-octadien-1-01) as a major hindgut constituent in Eurasian bark beetle Ips duplicatus by GC-MS.

Herstellung & Synthese

synthetische

From linalool