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Cas Database |
| Name |
5-(1,1-Dimethylheptyl)benzene-1,3-diol |
EINECS | 260-193-4 |
| CAS No. | 56469-10-4 | Density | 1.003 g/cm3 |
| PSA | 40.46000 | LogP | 4.34580 |
| Solubility | N/A | Melting Point |
88-90°C |
| Formula | C15H24O2 | Boiling Point | 358.5 °C at 760 mmHg |
| Molecular Weight | 236.354 | Flash Point | 162.4 °C |
| Transport Information | N/A | Appearance | off-white powder |
| Safety | 26-36 | Risk Codes | 36/37/38 |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
5-(1,1-Dimethylheptyl)resorcinol; |
Article Data | 16 |
5-(1,1-Dimethylheptyl)benzene-1,3-diol Synthetic route
- 60526-81-0
1-(1',1'-dimethylheptyl)-3,5-dimethoxybenzene
- 56469-10-4
5-(1',1'-dimethyl-n-heptyl)-1,3-dihydroxybenzene
| Conditions | Yield |
|---|---|
| With trimethylsilyl iodide In pyridine; chloroform at 60℃; for 24h; | 99% |
| With boron tribromide In dichloromethane at 0 - 20℃; | 92% |
| With boron tribromide In dichloromethane at 0 - 20℃; | 85% |
- 39192-51-3
1-(3,5-dimethoxyphenyl)heptan-1-one
- 56469-10-4
5-(1',1'-dimethyl-n-heptyl)-1,3-dihydroxybenzene
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1: 1.) n-BuLi / 1.) THF-hexane, -78 deg C, 1 h, 2.) -> RT, then reflux, 3 h 2: 6.7 g / 1.) n-BuI / 1.) THF-hexane, -78 deg C, 2 h, 2.) RT, 2 h 3: 70 percent / NH2NH2, KOH / bis-(2-hydroxy-ethyl) ether / 120 deg C, 1 h; 180-190 deg C, 4 h 4: 99 percent / Me3SiI / CHCl3; pyridine / 24 h / 60 °C View Scheme |
- 61133-09-3
2'-(3,5-dimethoxyphenyl)-2'-methyloctanal
- 56469-10-4
5-(1',1'-dimethyl-n-heptyl)-1,3-dihydroxybenzene
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: 70 percent / NH2NH2, KOH / bis-(2-hydroxy-ethyl) ether / 120 deg C, 1 h; 180-190 deg C, 4 h 2: 99 percent / Me3SiI / CHCl3; pyridine / 24 h / 60 °C View Scheme |
- 56469-10-4
5-(1',1'-dimethyl-n-heptyl)-1,3-dihydroxybenzene
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: 6.7 g / 1.) n-BuI / 1.) THF-hexane, -78 deg C, 2 h, 2.) RT, 2 h 2: 70 percent / NH2NH2, KOH / bis-(2-hydroxy-ethyl) ether / 120 deg C, 1 h; 180-190 deg C, 4 h 3: 99 percent / Me3SiI / CHCl3; pyridine / 24 h / 60 °C View Scheme |
- 56469-10-4
5-(1',1'-dimethyl-n-heptyl)-1,3-dihydroxybenzene
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: Raney nickel / Hydrogenation 2: aqueous HBr; acetic acid View Scheme |
- 775352-38-0
(+/-)-3-hydroxy-2-methyl-2-(3.5-dimethoxy-phenyl)-octane
- 56469-10-4
5-(1',1'-dimethyl-n-heptyl)-1,3-dihydroxybenzene
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: diethyl ether; potassium; carbon disulfide / Erhitzen des Reaktionsprodukts unter vermindertem Druck 2: Raney nickel / Hydrogenation 3: aqueous HBr; acetic acid View Scheme |
- 61133-10-6
C18H29N3O3
- 56469-10-4
5-(1',1'-dimethyl-n-heptyl)-1,3-dihydroxybenzene
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: KOtBu / xylene 2: Py*HCl / Heating View Scheme |
- 56469-10-4
5-(1',1'-dimethyl-n-heptyl)-1,3-dihydroxybenzene
- 112639-13-1
5-(1,1-dimethylheptyl)-1,3-dihydroxy-2-iodobenzene
| Conditions | Yield |
|---|---|
| With N-iodo-succinimide In acetonitrile for 2h; Cooling with ice; | 93% |
| With 18-crown-6 ether; 3-chloro-benzenecarboperoxoic acid; potassium iodide In dichloromethane 1) room temp., 2) 0 deg C, 15 min.; | 87% |
- 61597-37-3
4-(1-hydroxy-1-methylethyl)-1-methoxy-1,4-cyclohexadiene
- 56469-10-4
5-(1',1'-dimethyl-n-heptyl)-1,3-dihydroxybenzene
- 65769-09-7
2,7-dihydroxy-5-isopropylidene-9-(1,1-dimethylheptyl)-2,6-methano-3,4,5,6-tetrahydro-2H-1-benzoxocin
| Conditions | Yield |
|---|---|
| With sodium hydroxide; tin(IV) chloride In dichloromethane; water | 87% |
| With boron trifluoride diethyl etherate | |
| In dichloromethane; trifluoroborane diethyl ether |
- 61597-37-3
4-(1-hydroxy-1-methylethyl)-1-methoxy-1,4-cyclohexadiene
- 56469-10-4
5-(1',1'-dimethyl-n-heptyl)-1,3-dihydroxybenzene
| Conditions | Yield |
|---|---|
| Stage #1: 5-(1',1'-dimethyl-n-heptyl)-1,3-dihydroxybenzene With water; trifluoromethylsulfonic anhydride In dichloromethane Reflux; Stage #2: 4-(1-hydroxy-1-methylethyl)-1-methoxy-1,4-cyclohexadiene In dichloromethane at -23 - 0℃; Product distribution / selectivity; | 87% |
5-(1,1-Dimethylheptyl)benzene-1,3-diol Specification
The 1,3-Benzenediol,5-(1,1-dimethylheptyl)-, with the CAS registry number 56469-10-4, is also known as 5-(1,1-Dimethylheptyl)benzene-1,3-diol. Its molecular formula is C15H24O2 and its molecular weight is 236.35. Additionally, it belongs to category API Intermediates.
Other characteristics of the 1,3-Benzenediol,5-(1,1-dimethylheptyl)- can be summarised as followings: (1)ACD/LogP: 5.11; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.11; (4)ACD/LogD (pH 7.4): 5.1; (5)ACD/BCF (pH 5.5): 4473.79; (6)ACD/BCF (pH 7.4): 4439.52; (7)ACD/KOC (pH 5.5): 14280.21; (8)ACD/KOC (pH 7.4): 14170.82; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 18.46 Å2; (13)Index of Refraction: 1.519; (14)Molar Refractivity: 71.56 cm3; (15)Molar Volume: 235.5 cm3; (16)Polarizability: 28.37×10-24cm3; (17)Surface Tension: 37.8 dyne/cm; (18)Density: 1.003 g/cm3; (19)Flash Point: 162.4 °C; (20)Enthalpy of Vaporization: 62.78 kJ/mol; (21)Boiling Point: 358.5 °C at 760 mmHg; (22)Vapour Pressure: 1.23E-05 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
1.SMILES: Oc1cc(cc(O)c1)C(C)(C)CCCCCC
2.InChI: InChI=1/C15H24O2/c1-4-5-6-7-8-15(2,3)12-9-13(16)11-14(17)10-12/h9-11,16-17H,4-8H2,1-3H3
3.InChIKey: GWBGUJWRDDDVBI-UHFFFAOYAD
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