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Cas Database

Name	3-CARENE	EINECS	N/A
CAS No.	13466-78-9	Density	0.857 g/mL at 25oC(lit.)
PSA	0.00000	LogP	2.99870
Solubility	N/A	Melting Point	25°C
Formula	C10H16	Boiling Point	168-169oC705 mm Hg(lit.)
Molecular Weight	136.237	Flash Point	115 °F
Transport Information	N/A	Appearance	N/A
Safety	Mildly toxic by ingestion. A skin irritant. When heated to decomposition it emits acrid smoke and fumes.	Risk Codes	R10;R38;R43;R52/53;
Molecular Structure		Hazard Symbols	Xi
Synonyms	3-Carene(8CI); (?à)-3-Carene; (?à)-D3-Carene; D3-Carene	Article Data	14

3-CARENE Synthetic route

: 3479-89-8
3,7,7-trimethyl-cyclohepta-1,3,5-triene

A: 2158-55-6
1,1,4-trimethylcycloheptane

B: 554-61-0
2-carene

C: 7348-54-1
1,5,5-trimethylcycloheptene

D: 4755-36-6
1,4,4-trimethylcycloheptene

E: 554-59-6
carane

F: 13466-78-9
3-carene

Conditions

Conditions	Yield
With hydrogen; platinum In hexane at 20 - 22℃; Product distribution; various amounts of hydrogen;	A 59% B 0.7% C 27.1% D 9.4% E 1.8% F 1.4%

...Expand

: 554-61-0
2-carene

A: 99-86-5
1-methyl-4-isopropyl-1,3-cyclohexadiene

B: 99-87-6
4-methylisopropylbenzene

C: 586-63-0
isoterpinolene

D: 13466-78-9
3-carene

Conditions

Conditions	Yield
thionin-supported zeolite Na-Y In hexane at 20℃; for 0.5h; Product distribution;	A 25% B 18% C 40% D 10%

: 3479-89-8
3,7,7-trimethyl-cyclohepta-1,3,5-triene

A: 2158-55-6
1,1,4-trimethylcycloheptane

B: 7348-54-1
1,5,5-trimethylcycloheptene

C: 4755-36-6
1,4,4-trimethylcycloheptene

D: 13466-78-9
3-carene

Conditions

Conditions	Yield
With hydrogen; platinum In hexane at 20 - 22℃; Yield given. Further byproducts given;
With hydrogen; platinum In hexane at 20 - 22℃; Yield given. Further byproducts given. Title compound not separated from byproducts;

: 15103-32-9
4-hydroxymethyl-2-carene

A: 554-61-0
2-carene

B: 100102-73-6
3,4,7,7-tetramethyl-1,3,5-cycloheptatriene

C: 103200-82-4, 106007-94-7
4-methyl-3(10),4-caradiene

D: 13466-78-9
3-carene

Conditions

Conditions	Yield
With potassium hydroxide at 250℃; Product distribution;	A 2.6 % Chromat. B 28.6 % Chromat. C 11.9 % Chromat. D 3.5 % Chromat.
With potassium hydroxide at 250℃;	A 2.6 % Chromat. B 28.6 % Chromat. C 11.9 % Chromat. D 3.5 % Chromat.

: 936-91-4, 936-92-5, 2225-98-1, 21218-11-1, 35671-18-2
α-3,4-Epoxycarane

A: 2517-19-3
3-caren-10-ol

B: 3479-89-8
3,7,7-trimethyl-cyclohepta-1,3,5-triene

C: 86361-47-9, 104048-19-3
cara-3(10),4-diene

D: 13466-78-9
3-carene

Conditions

Conditions	Yield
rhenium(VII) oxide on aluminum oxide at 150℃; for 1h; Product distribution; in sealed tube, other catalysts and reaction time tested;	A 6.2 % Chromat. B 8.8 % Chromat. C 6.0 % Chromat. D 6.2 % Chromat.

: 13466-78-9
3-carene

: 2225-98-1
3,4-epoxycarane

Conditions

Conditions	Yield
With disodium hydrogenphosphate; 1,1,1,3',3',3'-hexafluoro-propanol; dihydrogen peroxide at 20℃; for 21h;	98%
With 1-methyl-1H-imidazole; 3-Methylpyrazole; dihydrogen peroxide; methyltrioxorhenium(VII) In dichloromethane at 10℃; for 4h;	94%
With sodium dihydrogenphosphate; phosphoric acid; dihydrogen peroxide; methyl tri-n-octyl ammonium hydrogen sulfate; sodium tungstate; sodium sulfate In toluene at 70℃; for 4h;	88%

: 62925-73-9
C6H4N2O4S3

: 13466-78-9
3-carene

: 131843-17-9
C16H20N2O4S3

Conditions

Conditions	Yield
In diethyl ether for 5h; Ambient temperature;	92%

: 13466-78-9
3-carene

: 554-59-6
carane

Conditions

Conditions	Yield
With nickel(II) bis(octanoate); hydrogen; 1,4-bis(2,6-diisopropylphenyl)-2,3-dimethyl-1,4-diazabuta-1,3-diene; 4,4,5,5-tetramethyl-[1,3,2]-dioxaboralane In benzene-d6 at 50℃; under 3040.2 Torr; for 12h; Reagent/catalyst;	90%
With hydrogen; platinum In ethanol

: 53724-68-8
1-phenyl-5-tetrazolyl sulfenyl chlorides

: 13466-78-9
3-carene

: 3-chloro-4-(1-phenyltetrazolylthio)carane

Conditions

Conditions	Yield
In 1,2-dichloro-ethane at -20 - 20℃; for 3h;	88.2%

: 81290-20-2
(trifluoromethyl)trimethylsilane

: 13466-78-9
3-carene

: 8,8-difluoro-1,4,4-trimethyltricyclo[5.1.0.03,5]octane

Conditions

Conditions	Yield
With sodium iodide In tetrahydrofuran at 120℃; under 6000.6 Torr; for 0.166667h; Inert atmosphere; Flow reactor;	88%

3-CARENE Chemical Properties

MF: C₁₀H₁₆
MW: 136.23
EINECS: 236-719-3
bp： 168-169 °C705 mm Hg(lit.)
density： 0.857 g/mL at 25 °C(lit.)
FEMA： 3821
refractive index ： n20/D 1.474(lit.)
Fp： 115 °F
storage temp.： Flammables area
Merck： 1836
The structure of 3-CARENE is:

3-CARENE Toxicity Data With Reference

1.		skn-rbt 500 mg/24H		FCTXAV Food and Cosmetics Toxicology. 11 (1973),1053.
2.		orl-rat LD50:4800 mg/kg		FCTXAV Food and Cosmetics Toxicology. 11 (1973),1053.

3-CARENE Consensus Reports

3-CARENE is reported in EPA TSCA Inventory.

3-CARENE Safety Profile

Hazard Codes： Xi,N
RIDADR： UN 2319 3/PG 3
WGK Germany： 2
RTECS： FH8400000
HazardClass： 3.2
PackingGroup： III
Mildly toxic by ingestion. A skin irritant. When heated to decomposition it emits acrid smoke and fumes.

3-CARENE Standards and Recommendations

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

3-CARENE Specification

1、Fire Fighting Measures of 3-CARENE
General Information: As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear. Flammable liquid and vapor.
Extinguishing Media: Use water spray, dry chemical, carbon dioxide, or chemical foam.
2、Handling and Storage of 3-CARENE
Handling: Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage: Keep away from sources of ignition. Store in a cool, dry place. Store in a tightly closed container. Flammables-area.

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