Grundinformationen
- CAS
555-10-2- Standard-SMILES
C=C1C=CC(C(C)C)CC1- InChIKey
LFJQCDVYDGGFCH-UHFFFAOYSA-N- Summenformel
- C10H16
- Durchschnittliche Molmasse
- 136,23 g/mol
- Monoisotopische Masse
- 136,12520051
Überblick
Beta-phellandrene is one of a pair of phellandrene cyclic monoterpene double-bond isomers in which one double bond is exocyclic (cf. alpha-phellandrene, where both of them are endoocyclic). It has a role as a plant metabolite.
Namen und Bezeichner
- Bevorzugter Name
- Beta-Phellandrene
- IUPAC
- 3-methylidene-6-propan-2-ylcyclohexene
- Lokaler Name
- p-Mentha-1(7),2-dien
- Englischer Name
- p-mentha-1(7),2-diene
- Summenformel
- C10H16
- Molmasse
- 136.23
Namen und Synonyme
BETA-PHELLANDRENE555-10-2p-Mentha-1(7),2-diene2-p-Menthadiene3-Isopropyl-6-methylene-1-cyclohexeneCyclohexene, 3-methylene-6-(1-methylethyl)-PHELLANDRENE, BETA3-Methylene-6-(1-methylethyl)cyclohexene4-Isopropyl-1-methylene-2-cyclohexene3-methylidene-6-propan-2-ylcyclohexeneDTXSID4052215CHEBI:48741
Weitere Namen anzeigen
β-Phellandrene(-)-beta-Phellandrene-β-Phellandrene3-Methylene-6-isopropylcyclohexene3-methylidene-6-propan-2-yl-cyclohexene
NSC-530442KK225M001RefChem:29809DTXCID201079569209-081-93-Isopropyl-6-methylenecyclohex-1-ene.beta.-Phellandreneb-phellandrene
Datenbank-Bezeichner
- CAS
555-10-2- PubChem CID
- 11142
- DTXSID
DTXSID4052215- ChEMBL
CHEMBL444254- ChEBI
CHEBI:48741- UNII
- 2KK225M001
- EC Number
- 209-081-9
- Nikkaji
- J6.467J
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 3,4
- Polarare Oberfläche (TPSA)
- 0 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 0
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 10
- Formalladung
- 0
- Komplexität
- 151
Experimentelle und physikochemische Eigenschaften
Chemical ClassesBiological Agents -> Terpenes
FragrancesFragrance Ingredient (beta-Phellandrene) -> IFRA transparency List
LogP4.59
OdorPLEASANT ODOR
TasteBURNING TASTE
Flash Point120 °F.
Boiling Point171.00 to 174.00 °C. @ 760.00 mm Hg
Vapor Density4.68 (AIR= 1)
Vapor Pressure1.59 [mmHg]
Physical Description
Liquid
Oil; [Merck Index] Pleasant odor; [Hawley]
Liquid
Other Experimental Properties
MOBILE OIL; PRACTICALLY INSOL IN WATER; SOL IN ETHER; INDEX OF REFRACTION: 1.4788 @ 20 °C/D; SPECIFIC OPTICAL ROTATION: +65.2 DEG @ 20 °C/D; BP: 171-172 °C @ 760 MM H;; DENSITY: 0.8520 @ 20 °C/4 °C /D-FORM/
MOBILE OIL; PRACTICALLY INSOL IN WATER; SOL IN ETHER; SPECIFIC OPTICAL ROTATION: -51.9 @ 20 °C/D; BP: 178-179 °C @ 758 MM HG; DENSITY: 0.8497 @ 15 °C/15 °C; INDEX OF REFRACTION: 1.4800 @ 20 °C /L-FORM/
Physikochemische Eigenschaften
- Siedepunkt
- 175 · 175-175.5℃ (736.6 Torr)
- Dichte
- 0.8517 g/cm3 · 0.8517 g/cm3
- Brechungsindex
- 1.49 · 1.4900 (589.3 nm 20℃)
- Löslichkeit
- Chloroform: soluble; Ethanol: slightly soluble
- Aggregatzustand
- A neat oil
- Farbe
- Colorless to light yellow
- Geruch (Odor)
- 10 % · at 10.00 % in dipropylene glycol. mint terpentine
- Geruchsart
- minty
- Henry's Law Constant
- 1.8 · 1.8×10-4 mol/(m3Pa) at 25℃, Copolovici and Niinemets (2005)
- Stabilität
- Light Sensitive
- Kosmetik-Inhaltsstoffe Funktionen
- PERFUMING
- LogP
- 4.386 · 4.386 (est)
- EPA chemische Informationen
- 3 · Cyclohexene, 3-methylene-6-(1-methylethyl)- (555-10-2)
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
Danger
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P280, P301+P316, P303+P361+P353, P331, P370+P378, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 395 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Danger
H304: May be fatal if swallowed and enters airways [Danger Aspiration hazard]
Gefahrenhinweise
Regulatory Information
Chemical: Cyclohexene, 3-methylene-6-(1-methylethyl)-
Regulation (EC) No 1831/2003 (amended)
Cyclohexene, 3-methylene-6-(1-methylethyl)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Cyclohexene, 3-methylene-6-(1-methylethyl)- 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)
Cyclohexene, 3-methylene-6-(1-methylethyl)-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Other Safety InformationIMAP assessments - Terpinene, terpinolene and phellandrene: Human health tier II assessment
Fire PotentialMODERATE, VIA HEAT, FLAMES, OXIDIZERS.
Hazard Classes and Categories
Flam. Liq. 3 (100%)
Aspiration hazard - category 1
Sicherheit und Schutzausrüstung
Fire Fighting ProceduresWATER SPRAY OR FOG, DRY CHEMICAL, CARBON DIOXIDE, FOAM.
Toxikologische Informationen
Adverse EffectsNeurotoxin - Acute solvent syndrome
Natural Pollution Sources
NATURAL OCCURRING TERPENE OF ESSENTIAL OILS OF LEAVES, FLOWERS, AND FRUITS OF ANGELICA ARCHANGELICA.
BETA-PHELLANDRENE WAS A COMPONENT OF THE ESSENTIAL OIL OF CANARIUM SCHWEINFURTHII FROM ANGOLA
BETA-PHELLANDRENE WAS ONE OF NINE MONOTERPENES ANALYZED IN PINUS SILVESTRIS IN FINLAND.
BETA-PHELLANDRENE WAS A COMPONENT OF THE ESSENTIAL OILS OF RHIZOMES OF HEDYCHIUM SPICATUM AND HEDYCHIUM CORONARIUM.
For more Natural Pollution Sources (Complete) data for BETA-PHELLANDRENE (18 total), please visit the HSDB record page.
Human Toxicity ExcerptsHYPERSENSITIVITY DUE TO SENSITIZING PROPERTIES OF 3 INGREDIENTS: ALPHA-PINENE, LIMONENE, & PHELLANDRENE IN DENTAL PREPN. /FORM NOT STATED/
Non-Human Toxicity ExcerptsTOXIC EFFECT OF MONOTERPENES ON CONIFER-NEEDLE CHEWING INSECTS.
Sicherheitsdaten
- tsca
- TSCA listed
- ridadr
- 1993
- hazard_class
- 3.2
- packing_group
- III
- Giftige Stoffe Daten
- 555-10-2(Hazardous Substances Data)
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsExtracellular
Verwendung und Herstellung
UsesA naturally occurring essential oil and monoterpene found in certain plants; [HSDB]
U.S. Production2023: 250,000 - <550,000 lb
Industry UsesIntermediates
Methods of Manufacturing
ISOLN OF D-FORM FROM OIL OF WATER FENNEL (PHELLANDRIUM AQUATICUM L, UMBELLIFERAE): BERRY ET AL, J CHEM SOC 1937, 1448. ISOLATION OF L-FORM FROM CANADA BALSAM OIL: MACBETH ET AL, IBID, 1938, 119. STRUCTURE: WALLACH, ANN 343, 28 (1905). SYNTHESIS OF DL-FORM: DEORHA, SAREEN REC TRAV CHIM 82, 137 (1965).
Use ClassificationFragrance Ingredients
General Manufacturing Information
All Other Basic Organic Chemical Manufacturing
Cyclohexene, 3-methylene-6-(1-methylethyl)-: ACTIVE
Vor- und nachgelagerte Produkte
Nachgelagerte Produkte
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Ergänzende Hinweise
DefinitionChEBI: One of a pair of phellandrene cyclic monoterpene double-bond isomers in which one double bond is exocyclic (cf. alpha-phellandrene, where both of them are endoocyclic).
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