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CAS No.: | 127-91-3 |
---|---|
Name: | beta-Pinene |
Article Data: | 26 |
Molecular Structure: | |
Formula: | C10H16 |
Molecular Weight: | 136.237 |
Synonyms: | 6,6-Dimethyl-2-methylenebicyclo[3.1.1]heptane;2(10)-Pinene(8CI);Pseudopinen;Pseudopinene;NSC 21447;NSC 406265;NSC 59190;Nopinen;Nopinene;PC 600;Terebenthene;b-Pinene;beta-Pinene; |
EINECS: | 204-872-5 |
Density: | 0.88 g/cm3 |
Melting Point: | -61 °C |
Boiling Point: | 166 °C at 760 mmHg |
Flash Point: | 34.9 °C |
Solubility: | Insoluble in water, soluble in ethanol |
Appearance: | Colorless transparent oily liquid |
Hazard Symbols: | R10:Flammable.; R36/37/38:Irritating to eyes, respiratory system and skin.; |
Risk Codes: | 10 |
Safety: | 16 |
PSA: | 0.00000 |
LogP: | 2.99870 |
Diethyl (+)-Myrtene-10-phosphonate
(1R,5R)-(+)-β-pinene
Conditions | Yield |
---|---|
With lithium aluminium tetrahydride In diethyl ether at 0℃; for 4h; | 93% |
pinane-2β,10-diol
(1R,5R)-(+)-β-pinene
Conditions | Yield |
---|---|
With bis(cyclopentadienyl)titanium dichloride; manganese In tetrahydrofuran for 1.5h; Inert atmosphere; Reflux; | 92% |
Conditions | Yield |
---|---|
Stage #1: (+)-α-pinene With n-butyllithium; potassium tert-butylate In hexane at -78 - 20℃; for 45h; Stage #2: With Trimethyl borate In hexane at -78 - 20℃; Stage #3: With hydrogenchloride In hexane; water for 1h; | 73% |
With selenium(IV) oxide; ethanol | |
Yield given. Multistep reaction; | |
Stage #1: (+)-α-pinene With n-butyllithium; potassium tert-butylate at -78 - 20℃; for 48h; Stage #2: With Trimethyl borate In diethyl ether at -78 - 20℃; for 1h; | |
With borane |
(+)-α-pinene
A
(1R,5R)-(+)-β-pinene
B
6,6-dimethyl4-methylidenebicyclo[3.1.1]hept-2-ene
Conditions | Yield |
---|---|
With selenium(IV) oxide; ethanol at 140 - 150℃; under 15 Torr; |
Conditions | Yield |
---|---|
Yield given. Multistep reaction. Yields of byproduct given. Title compound not separated from byproducts; | |
Yield given. Multistep reaction. Yields of byproduct given; |
(1R,5R)-(+)-β-pinene
Conditions | Yield |
---|---|
With benzaldehyde 1.) triglyme, 130 deg C, 12 h; 2.) 165-175 deg C, 2h; Yield given. Multistep reaction; |
ethanol
myrtenal
sodium ethanolate
hydrazine hydrate
(1R,5R)-(+)-β-pinene
Conditions | Yield |
---|---|
at 200℃; |
selenium(IV) oxide
ethanol
(+)-α-pinene
A
myrtenal
B
(1R,5R)-(+)-β-pinene
C
myrtenol
Conditions | Yield |
---|---|
at 140 - 150℃; under 15 Torr; |
Conditions | Yield |
---|---|
at 140 - 150℃; under 15 Torr; |
The Pseudopinene with CAS registry number of 127-91-3 is also known as beta-Pinene. The IUPAC name is 6,6-Dimethyl-4-methylidenebicyclo[3.1.1]heptane. It belongs to product categories of Pharmaceutical Intermediates; Bicyclic Monoterpenes; Biochemistry; Terpenes; Flavor. Its EINECS registry number is 204-872-5. In addition, the formula is C10H16 and the molecular weight is 136.23. This chemical is a colorless transparent oily liquid and it is insoluble in water but soluble in ethanol. What's more, this chemical can be used for synthesis of a variety of spices and can be derived by fractionation of turpentine. During using it, keep away from sources of ignition as it is flammable.
Physical properties about Pseudopinene are: (1)ACD/LogP: 4.37; (2)ACD/LogD (pH 5.5): 4.37; (3)ACD/LogD (pH 7.4): 4.37; (4)ACD/BCF (pH 5.5): 1225.94; (5)ACD/BCF (pH 7.4): 1225.94; (6)ACD/KOC (pH 5.5): 5653.62; (7)ACD/KOC (pH 7.4): 5653.62; (8)Index of Refraction: 1.483; (9)Molar Refractivity: 43.76 cm3; (10)Molar Volume: 153 cm3; (11)Surface Tension: 27 dyne/cm; (12)Density: 0.88 g/cm3; (13)Flash Point: 34.9 °C; (14)Enthalpy of Vaporization: 38.59 kJ/mol; (15)Boiling Point: 166 °C at 760 mmHg; (16)Vapour Pressure: 2.4 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
1. Canonical SMILES: CC1(C2CCC(=C)C1C2)C
2. InChI: InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3
3. InChIKey: WTARULDDTDQWMU-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
rat | LD50 | oral | 4700mg/kg (4700mg/kg) | BRAIN AND COVERINGS: RECORDINGS FROM SPECIFIC AREAS OF CNS BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES | Food and Cosmetics Toxicology. Vol. 16, Pg. 859, 1978. |