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Cas Database |
| Name |
1,4-Naphthalenedione,2-(3-methyl-2-buten-1-yl)- |
EINECS | N/A |
| CAS No. | 3568-90-9 | Density | 1.125 g/cm3 |
| PSA | 34.14000 | LogP | 3.34830 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C15H14O2 | Boiling Point | 359.2 °C at 760 mmHg |
| Molecular Weight | 226.275 | Flash Point | 134.8 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
1,4-Naphthalenedione,2-(3-methyl-2-butenyl)- (9CI);1,4-Naphthoquinone, 2-(3-methyl-2-butenyl)-(7CI,8CI);2-(3-Methyl-2-butenyl)-1,4-naphthoquinone;Deoxylapachol;Desoxylapachol;NSC 123507; |
Article Data | 18 |
1,4-Naphthalenedione,2-(3-methyl-2-buten-1-yl)- Synthetic route
- 3568-90-9
deoxylapachol
| Conditions | Yield |
|---|---|
| In 5,5-dimethyl-1,3-cyclohexadiene for 2h; Inert atmosphere; Reflux; | 98% |
| Conditions | Yield |
|---|---|
| With iron(III) chloride In formamide for 24h; Ambient temperature; | 96% |
| With iron(III) chloride In N,N-dimethyl-formamide; acetonitrile at 20℃; | 96% |
- 137414-53-0
1,4-dimethoxy-2-(3-methyl-2-butenyl)-naphthalene
- 3568-90-9
deoxylapachol
| Conditions | Yield |
|---|---|
| With ammonium cerium(IV) nitrate In water; acetonitrile at 0℃; for 0.25h; | 92% |
- 1010-60-2
2-chloro-1,4-naphthoquinone
A
- 3568-90-9
deoxylapachol
B
- 82214-84-4
2,2-di-(3-methyl-but-2-enyl)-2,3-dihydro-1,4-naphthoquinone
| Conditions | Yield |
|---|---|
| In N,N-dimethyl-formamide at -23℃; for 3h; | A 53% B 37% |
- 141550-13-2
4,4,5,5-tetramethyl-2-(3-methylbut-2-enyl)-1,3,2-dioxaborolane
- 130-15-4
[1,4]naphthoquinone
- 3568-90-9
deoxylapachol
| Conditions | Yield |
|---|---|
| In chloroform-d1 at 20℃; for 24h; Inert atmosphere; | 53% |
| Conditions | Yield |
|---|---|
| With lead(II) bromide; aluminium In acetonitrile for 10h; | 50% |
| With zinc In tetrahydrofuran at 55 - 60℃; for 1.5h; Further byproducts given; | 500 mg |
- 114067-34-4
(3-methyl-2-butenyl)trifluorosilane
- 130-15-4
[1,4]naphthoquinone
A
- 571-60-8
1,4-Dihydroxynaphthalene
B
- 3568-90-9
deoxylapachol
C
- 82214-84-4
2,2-di-(3-methyl-but-2-enyl)-2,3-dihydro-1,4-naphthoquinone
| Conditions | Yield |
|---|---|
| With tetrabutyl ammonium fluoride In tetrahydrofuran at -20℃; for 1h; | A 38% B 28% C 32% |
- 130-15-4
[1,4]naphthoquinone
A
- 571-60-8
1,4-Dihydroxynaphthalene
B
- 3568-90-9
deoxylapachol
C
- 82214-84-4
2,2-di-(3-methyl-but-2-enyl)-2,3-dihydro-1,4-naphthoquinone
| Conditions | Yield |
|---|---|
| With (3-methyl-2-butenyl)trifluorosilane; tetrabutyl ammonium fluoride In tetrahydrofuran at -20℃; for 1h; | A 38% B 28% C 32% |
- 3568-90-9
deoxylapachol
| Conditions | Yield |
|---|---|
| With silver(l) oxide | 38% |
- 504-85-8
4-methyl-pent-3-enoic acid
- 130-15-4
[1,4]naphthoquinone
A
- 3568-90-9
deoxylapachol
B
- 58880-17-4
2,3-di-(3-methyl-but-2-enyl)-1,4-naphthoquinone
| Conditions | Yield |
|---|---|
| With ammonium persulfate; silver nitrate In water; acetonitrile at 65 - 70℃; for 6h; | A 35% B 8% |
1,4-Naphthalenedione,2-(3-methyl-2-buten-1-yl)- Specification
The 1,4-Naphthalenedione,2-(3-methyl-2-buten-1-yl)-, with the CAS registry number 3568-90-9, is also known as Deoxylapachol. This chemical's molecular formula is C15H14O2 and molecular weight is 226.27. What's more, its systematic name is 2-(3-methylbut-2-en-1-yl)naphthalene-1,4-dione. It's a major sensitizer of teak wood.
Physical properties of 1,4-Naphthalenedione,2-(3-methyl-2-buten-1-yl)- are: (1)ACD/LogP: 4.25; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.25; (4)ACD/LogD (pH 7.4): 4.25; (5)ACD/BCF (pH 5.5): 991.99; (6)ACD/BCF (pH 7.4): 991.99; (7)ACD/KOC (pH 5.5): 4858.46; (8)ACD/KOC (pH 7.4): 4858.46; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 34.14 Å2; (13)Index of Refraction: 1.57; (14)Molar Refractivity: 66.02 cm3; (15)Molar Volume: 201 cm3; (16)Polarizability: 26.17×10-24cm3; (17)Surface Tension: 41.7 dyne/cm; (18)Density: 1.125 g/cm3; (19)Flash Point: 134.8 °C; (20)Enthalpy of Vaporization: 60.47 kJ/mol; (21)Boiling Point: 359.2 °C at 760 mmHg; (22)Vapour Pressure: 2.42E-05 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(=CCC1=CC(=O)C2=CC=CC=C2C1=O)C
(2)InChI: InChI=1S/C15H14O2/c1-10(2)7-8-11-9-14(16)12-5-3-4-6-13(12)15(11)17/h3-7,9H,8H2,1-2H3
(3)InChIKey: OSDFYZPKJKRCRR-UHFFFAOYSA-N
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