CAS No.127-91-3,beta-Pinene Suppliers

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Basic Information

Molecular Structure:
CAS No.:	127-91-3
Name:	beta-Pinene
Article Data:	26

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

Synthetic route

: 74946-99-9
Diethyl (+)-Myrtene-10-phosphonate

: 127-91-3
(1R,5R)-(+)-β-pinene

Conditions

Conditions	Yield
With lithium aluminium tetrahydride In diethyl ether at 0℃; for 4h;	93%

: 18680-26-7
pinane-2β,10-diol

: 127-91-3
(1R,5R)-(+)-β-pinene

Conditions

Conditions	Yield
With bis(cyclopentadienyl)titanium dichloride; manganese In tetrahydrofuran for 1.5h; Inert atmosphere; Reflux;	92%

: 7785-70-8
(+)-α-pinene

: 127-91-3
(1R,5R)-(+)-β-pinene

Conditions

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

: 7785-70-8
(+)-α-pinene

A: 127-91-3
(1R,5R)-(+)-β-pinene

B: 190715-28-7
6,6-dimethyl4-methylidenebicyclo[3.1.1]hept-2-ene

Conditions

Conditions	Yield
With selenium(IV) oxide; ethanol at 140 - 150℃; under 15 Torr;

: 7785-70-8
(+)-α-pinene

A: 18172-67-3, 19902-08-0
beta-pinene

B: 127-91-3
(1R,5R)-(+)-β-pinene

Conditions

Conditions	Yield
Yield given. Multistep reaction. Yields of byproduct given. Title compound not separated from byproducts;
Yield given. Multistep reaction. Yields of byproduct given;

: diisopinocampheylborane

: 127-91-3
(1R,5R)-(+)-β-pinene

Conditions

Conditions	Yield
With benzaldehyde 1.) triglyme, 130 deg C, 12 h; 2.) 165-175 deg C, 2h; Yield given. Multistep reaction;

: 64-17-5
ethanol

: 23727-16-4
myrtenal

: 141-52-6
sodium ethanolate

: 7803-57-8
hydrazine hydrate

: 127-91-3
(1R,5R)-(+)-β-pinene

Conditions

Conditions	Yield
at 200℃;

...Expand

: 7446-08-4
selenium(IV) oxide

: 64-17-5
ethanol

: 7785-70-8
(+)-α-pinene

A: 23727-16-4
myrtenal

B: 127-91-3
(1R,5R)-(+)-β-pinene

C: 6712-78-3
myrtenol

D (-)-verbenene and dimyrtenyl selenide: (-)-verbenene and dimyrtenyl selenide

...Expand

: (+)-dimyrtenyl selenide

A: 127-91-3
(1R,5R)-(+)-β-pinene

B (-)-verbenene: (-)-verbenene

Conditions

Conditions	Yield
at 140 - 150℃; under 15 Torr;

bis-<(6.6-dimethyl-norpinen(2)-yl-(2)-methyl>-selenide: bis-<(6.6-dimethyl-norpinen(2)-yl-(2)-methyl>-selenide

A: 127-91-3
(1R,5R)-(+)-β-pinene

B: 190715-28-7
6,6-dimethyl4-methylidenebicyclo[3.1.1]hept-2-ene

Conditions

Conditions	Yield
at 140 - 150℃; under 15 Torr;

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Consensus Reports

Reported in EPA TSCA Inventory.

Standards and Recommendations

ACGIH TLV: TWA 20 ppm (sensitizer); Not Classifiable as a Human Carcinogen

Specification

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.