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Cas Database |
| Name |
Myrtenal |
EINECS | N/A |
| CAS No. | 564-94-3 | Density | 1.061g/cm3 |
| PSA | 17.07000 | LogP | 2.17770 |
| Solubility | N/A | Melting Point |
53-54 °C |
| Formula | C10H14 O | Boiling Point | 215.7°Cat760mmHg |
| Molecular Weight | 150.221 | Flash Point | 78.9°C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Poison by intravenous route. Moderately toxic by ingestion. Slightly toxic by skin contact. When heated to decomposition it emits acrid smoke and irritating vapors. | Risk Codes | N/A |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
2-Norpinene-2-carboxaldehyde,6,6-dimethyl- (6CI,7CI,8CI); (?à)-Myrtenal; 6,6-Dimethyl-2-norpinene-2-carboxaldehyde;6,6-Dimethylbicyclo[3.1.1]-hept-2-ene-2-carboxaldehyde; Myrtenal; NSC 54384 |
Article Data | 97 |
Myrtenal Synthetic route
| Conditions | Yield |
|---|---|
| With bromobenzene; sodium hydride; triphenylphosphine; palladium diacetate In tetrahydrofuran at 65℃; for 1h; | 100% |
| With bromobenzene; sodium hydride; palladium diacetate; triphenylphosphine In tetrahydrofuran at 65℃; for 1h; | 95% |
| With calcium hydride; oxygen; 2,2,6,6-tetramethyl-piperidine-N-oxyl; copper dichloride In acetonitrile at 25℃; for 3h; | 93% |
- 564-94-3
6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carbaldehyde
| Conditions | Yield |
|---|---|
| With carbon tetrabromide In water; acetonitrile at 45℃; for 2h; sonication; | 99% |
- 80-56-8, 177698-18-9
Pinene
- 564-94-3
6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carbaldehyde
| Conditions | Yield |
|---|---|
| With pentafluorobenzeneseleninic acid In benzene for 2h; Heating; | 85% |
| With selenium(IV) oxide In 1,4-dioxane; ethanol at 60℃; | 70% |
| With perfluorooctylselenic acid; iodosylbenzene In various solvent(s) Heating; | 62% |
| With selenium(IV) oxide | |
| With selenium(IV) oxide In 1,4-dioxane; ethanol at 65 - 95℃; |
- 80-56-8, 177698-18-9
Pinene
A
- 515-00-4
myrtenol
B
- 564-94-3
6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carbaldehyde
| Conditions | Yield |
|---|---|
| With 2-(N-oxido)pyridineseleninic anhydride In dichloromethane at 20℃; for 18h; | A 57% B 28% |
- 515-00-4
myrtenol
- 108-95-2
phenol
A
- 514-99-8
7,7-dimethyl-2-(hydroxymethyl)bicyclo<3.1.1>heptane
D
- 1344744-38-2
4-(6,6-dimethylbicyclo[3.1.1]hept-2-en-2-ylmethyl)-9-isopropyl-8,9,10,10a-tetrahydro-6H-benzo[c]chromene
E
- 564-94-3
6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carbaldehyde
| Conditions | Yield |
|---|---|
| Stage #1: myrtenol; phenol With aluminum isopropoxide at 160℃; Stage #2: With hydrogenchloride In water | A n/a B 1.5% C 12% D n/a E 6% |
- 75-09-2
dichloromethane
- 81971-91-7
peroxyde de t-butyle et de myrtenyle
B
- 564-94-3
6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carbaldehyde
| Conditions | Yield |
|---|---|
| With sodium carbonate at 110℃; for 12h; | A 10% B 6% |
- 177698-19-0
Beta-pinene
A
- 24903-95-5
nopinone
B
- 16812-40-1
pinocarvone
C
- 515-00-4
myrtenol
D
- 564-94-3
6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carbaldehyde
| Conditions | Yield |
|---|---|
| With oxygen; titanium(IV) oxide In acetonitrile for 6h; Ambient temperature; Irradiation; Yield given. Yields of byproduct given. Title compound not separated from byproducts; |
- 177698-19-0
Beta-pinene
A
- 16812-40-1
pinocarvone
B
- 564-94-3
6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carbaldehyde
| Conditions | Yield |
|---|---|
| With oxygen; sodium acetate; sodium chloride; palladium dichloride 1.) AcOH, reflux; 2.) CH3CN, irradiation λ=366 nm; Yield given. Multistep reaction. Yields of byproduct given; |
- 177698-19-0
Beta-pinene
A
- 58434-29-0
myrtenyl hydroperoxide
- 105815-51-8
7,7-Dimethyl-3-oxatricyclo<4.1.1.02,4>octane-2-methanol
C
- 515-00-4
myrtenol
D
- 564-94-3
6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carbaldehyde
| Conditions | Yield |
|---|---|
| With oxygen; 5,15,10,20-tetraphenylporphyrin; Ti(O-t-Bu) In chloroform-d1 at 0℃; for 28h; Product distribution; Irradiation; other catalysts; | A 43 % Spectr. B 23 % Spectr. C 16 % Spectr. D 18 % Spectr. |
| With oxygen; 5,15,10,20-tetraphenylporphyrin; Ti(O-t-Bu) In chloroform-d1 at 0℃; for 28h; Irradiation; | A 43 % Spectr. B 23 % Spectr. C 16 % Spectr. D 18 % Spectr. |
- 80-56-8, 177698-18-9
Pinene
A
- 16812-40-1
pinocarvone
- 33081-46-8
6,6-Dimethylspirobicyclo<3.1.1>heptan-3-ol-2,2'-oxirane
C
- 28664-04-2
3-hydroxy-6,6-dimethylbicyclo[3.1.1]heptan-2-one
D
- 564-94-3
6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carbaldehyde
| Conditions | Yield |
|---|---|
| With oxygen; 5,15,10,20-tetraphenylporphyrin; titanium(IV) isopropylate In dichloromethane at 0℃; for 20h; Irradiation; | A 5 % Spectr. B 81 % Spectr. C 9 % Spectr. D 3 % Spectr. |
Myrtenal Chemical Properties
Molecular Structure of Myrtenal (CAS NO.564-94-3):
EINECS: 209-274-8
IUPAC Name: 7,7-Dimethylbicyclo[3.1.1]hept-3-ene-4-carbaldehyde
Molecular Formula: C10H14O
Molecular Weight: 150.217560 g/mol
XLogP3-AA: 2.1
H-Bond Donor: 0
H-Bond Acceptor: 1
Canonical SMILES: CC1(C2CC=C(C1C2)C=O)C
InChI: InChI=1S/C10H14O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,6,8-9H,4-5H2,1-2H3
InChIKey: KMRMUZKLFIEVAO-UHFFFAOYSA-N
Index of Refraction: 1.561
Molar Refractivity: 45.86 cm3
Molar Volume: 141.4 cm3
Surface Tension: 40.2 dyne/cm
Density: 1.061 g/cm3
Flash Point: 78.9 °C
Enthalpy of Vaporization: 45.21 kJ/mol
Boiling Point: 215.7 °C at 760 mmHg
Vapour Pressure: 0.145 mmHg at 25 °C
Water Solubility: 215.9 mg/L at 25 °C
Refractive Index: n20/D 1.504
Storage Temp.: 2-8 °C
Myrtenal Toxicity Data With Reference
| 1. | orl-rat LD50:2300 mg/kg | FCTOD7 Food and Chemical Toxicology. 26 (1988),329. | ||
| 2. | ivn-mus LD50:170 mg/kg | FCTOD7 Food and Chemical Toxicology. 26 (1988),329. | ||
| 3. | skn-rbt LD50:>5 g/kg | FCTOD7 Food and Chemical Toxicology. 26 (1988),329. |
Myrtenal Consensus Reports
Reported in EPA TSCA Inventory.
Myrtenal Safety Profile
Safety Information of Myrtenal (CAS NO.564-94-3):
Safety Statements: 23-24/25
S23:Do not breathe vapour
S24/25:Avoid contact with skin and eyes
WGK Germany: 2
RTECS: DT5180000
F: 10-23
Poison by intravenous route. Moderately toxic by ingestion. Slightly toxic by skin contact. When heated to decomposition it emits acrid smoke and irritating vapors.
Myrtenal Specification
Myrtenal with CAS Registry Number of 564-94-3 is clear colourless to yellow liquid, also known as 2-Formyl-6,6-dimethylbicyclo(3.1.1)hept-2-ene ; 2-Norpinene-2-carboxaldehyde, 6,6-dimethyl- ; 6,6-Dimethyl-2-norpinene-2-carboxaldehyde ; 6,6-Dimethylbicyclo(3.1.1)hept-2-ene-2-carboxaldehyde ; Benihinal ; Bicyclo(3.1.1)hept-2-ene-2-carboxaldehyde, 6,6-dimethyl- ; FEMA No. 3395 ; NSC 54384 ; 2-Norpinene-2-carboxaldehyde, 6,6-dimethyl- (8CI) ; Pin-2-ene-1-carbaldehyde . Myrtenal is a kind of spice and can be used for synthesis of more valuable spices such as basil Draba .
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