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| CAS No.: | 123-35-3 |
|---|---|
| Name: | Myrcene |
| Article Data: | 120 |
| Cas Database | |
| Molecular Structure: | |
|
|
|
| Formula: | C10H16 |
| Molecular Weight: | 136.237 |
| Synonyms: | 1,6-Octadiene,7-methyl-3-methylene-;2-Methyl-6-methylene-2,7-octadiene;3-Methylene-7-methyl-1,6-octadiene;7-Methyl-3-methylene-1,6-octadiene;NSC 406264;b-Geraniolene;b-Myrcene; |
| EINECS: | 204-622-5 |
| Density: | 0.769 g/cm3 |
| Melting Point: | <-10 °C |
| Boiling Point: | 167 °C at 760 mmHg |
| Flash Point: | 44.4 °C |
| Solubility: | practically insoluble in water |
| Appearance: | clear to pale yellow liquid |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 10-36/37/38 |
| Safety: | 16-26-36-37/39 |
| Transport Information: | UN 2319 3/PG 3 |
| PSA: | 0.00000 |
| LogP: | 3.47500 |
(2-methylene-3-butenyl)-trimethyltin
prenyl bromide
7-methyl-3-methene-1,6-octadiene
| Conditions | Yield |
|---|---|
| With zinc(II) chloride In tetrahydrofuran at 65℃; | 94% |
2-chloromethyl-1,3-butadiene
3-methyl-2-butenylmagnesium chloride
7-methyl-3-methene-1,6-octadiene
| Conditions | Yield |
|---|---|
| In tetrahydrofuran at 0℃; for 10h; | 92% |
| Conditions | Yield |
|---|---|
| With tetrakis(triphenylphosphine) palladium(0); 2-Propynylzinc bromide In tetrahydrofuran for 3h; Ambient temperature; | 90% |
geranyl 2-tetrahydropyranyl ether
7-methyl-3-methene-1,6-octadiene
| Conditions | Yield |
|---|---|
| With potassium tert-butylate In tetrahydrofuran for 6h; Heating; | 89% |
| With 18-crown-6 ether; potassium tert-butylate In tetrahydrofuran at 60℃; for 12h; Inert atmosphere; | 73.1% |
O-(trans-3,7-dimethylocta-2,6-dien-1-yl)trimethylsilane
7-methyl-3-methene-1,6-octadiene
| Conditions | Yield |
|---|---|
| With tetrahydrofuran; lithium diisopropylamide at -78℃; for 5h; | 85% |
neryl 2-tetrahydropyranyl ether
7-methyl-3-methene-1,6-octadiene
| Conditions | Yield |
|---|---|
| With potassium tert-butylate In tetrahydrofuran for 18h; Heating; | 83% |
geraniol methyl ether
7-methyl-3-methene-1,6-octadiene
| Conditions | Yield |
|---|---|
| With potassium tert-butylate; 18-crown-6 ether In tetrahydrofuran for 2h; Heating; | 76% |
| Conditions | Yield |
|---|---|
| In tetrahydrofuran at -50℃; for 1h; | 76% |
4-methyl-3-pentenylmagnesium bromide
buta-2,3-dien-1-yl diethyl phosphate
7-methyl-3-methene-1,6-octadiene
| Conditions | Yield |
|---|---|
| In tetrahydrofuran for 0.5h; Ambient temperature; | 75% |
beta-pinene
A
7-methyl-3-methene-1,6-octadiene
B
pseudolimonene
C
(-)-(S)-limonene
| Conditions | Yield |
|---|---|
| In ethanol at 400℃; under 91206.1 Torr; for 0.0194444h; Product distribution; Further Variations:; Temperatures; | A 72% B 8% C n/a |
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Molecule structure of Myrcene (CAS NO.123-35-3):
IUPAC Name: 7-Methyl-3-methylideneocta-1,6-diene
Molecular Weight: 136.23404 g/mol
Molecular Formula: C10H16
Density: 0.769 g/cm3
Melting Point: -1.00E+01 deg C
Boiling Point: 167 °C at 760 mmHg
Flash Point: 44.4 °C
Index of Refraction: 1.45
Molar Refractivity: 47.57 cm3
Molar Volume: 177 cm3
Polarizability: 18.85×10-24 cm3
Surface Tension: 22.9 dyne/cm
Enthalpy of Vaporization: 38.69 kJ/mol
Vapour Pressure: 2.29 mmHg at 25 °C
Storage Temp.: 2-8 °C
Water Solubility: practically insoluble
XLogP3-AA: 4.3
Rotatable Bond Count: 4
Exact Mass: 136.125201
MonoIsotopic Mass: 136.125201
Heavy Atom Count: 10
Complexity: 145
Canonical SMILES: CC(=CCCC(=C)C=C)C
InChI: 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
EINECS: 204-622-5
Product Categories: Aroma Chemicals
Myrcene is used for synthetic perfume.
It is obtained from the essential oil of the plants bay, verbena, myrcia (from which is gets its name) and others. It can also be synthesized by the pyrolysis of pinene.
| 1. | skn-rbt 500 mg/24H MOD | FCTXAV Food and Cosmetics Toxicology. 14 (1976),615. | ||
| 2. | orl-rat LD50:>5 g/kg | FCTXAV Food and Cosmetics Toxicology. 14 (1976),615. | ||
| 3. | skn-rbt LD50:>5 g/kg | FCTXAV Food and Cosmetics Toxicology. 14 (1976),615. |
Reported in EPA TSCA Inventory.
Hazard Codes: 
Xi
Risk Statements: 10-36/37/38
R10:Flammable.
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 16-26-36-37/39
S16:Keep away from sources of ignition.
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36:Wear suitable protective clothing.
S37/39:Wear suitable gloves and eye/face protection.
RIDADR: UN 2319 3/PG 3
WGK Germany: 2
RTECS: RG5365000
F: 10-23
HazardClass: 3.2
PackingGroup: III
Hazardous Substances Data: 123-35-3(Hazardous Substances Data)
Low toxicity by ingestion and skin contact. Experimental reproductive effects. A moderate skin and eye irritant. A flammable liquid. When heated to decomposition it emits acrid smoke and irritating fumes.
Myrcene (CAS NO.123-35-3) is also named as 1,6-Octadiene, 7-methyl-3-methylene- ; 2-Methyl-6-methylene-2,7-octadiene ; 3-Methylene-7-methyl-1,6-octadiene ; 4-01-00-01108 (Beilstein Handbook Reference) ; 7-Methyl-3-methylene-1,6-octadiene ; AI3-00738 ; BRN 1719990 ; CCRIS 3725 ; FEMA No. 2762 ; HSDB 1258 ; Myrcene (natural) ; NSC 406264 . Myrcene (CAS NO.123-35-3) is colourless viscous liquid. It is unstable and may be inhibited by the addition of ca. 400 ppm tenox GT-1 or 1000 ppm BHT. Myrcene is flammable and incompatible with strong oxidizing agents, radical initiators. It is insoluble in water. The unsaturated aliphatic hydrocarbons, such as Myrcene, are generally much more reactive than the alkanes. Strong oxidizers may react vigorously with them. Reducing agents can react exothermically to release gaseous hydrogen. In the presence of various catalysts (such as acids) or initiators, compounds in this class can undergo very exothermic addition polymerization reactions. Many of these compounds undergo autoxidation upon exposure to the air to form explosive peroxides. Violent explosions have occurred at low temperatures in ammonia synthesis gas units. These explosions have been traced to the addition products of dienes and oxides of nitrogen, produced from the interaction of nitrogen oxide and oxygen. It may be harmful by inhalation, ingestion or skin absorption. The vapor of Myrcene may travel considerable distance to a source of ignition and flashback.
