5-(1,1-Dimethylheptyl)benzene-1,3-diol supplier

Name
5-(1,1-DIMETHYL-HEPTYL)RESORCINOL
EINECS 260-193-4
CAS No. 56469-10-4
Article Data16
CAS DataBase
Density 1.003 g/cm³
Solubility
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
Appearance off-white powder
Safety 26-36
Risk Codes 36/37/38
Molecular Structure
Hazard Symbols
Synonyms 5-(1,1-Dimethylheptyl)resorcinol;
PSA 40.46000
LogP 4.34580

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

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

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

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

: [(Z)-2-(3,5-Dimethoxy-phenyl)-oct-1-enyl]-[1-phenyl-meth-(E)-ylidene]-amine

: 56469-10-4
5-(1',1'-dimethyl-n-heptyl)-1,3-dihydroxybenzene

Conditions

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

: 1-(1,1-dimethyl-hept-2-enyl)-3,5-dimethoxy-benzene

: 56469-10-4
5-(1',1'-dimethyl-n-heptyl)-1,3-dihydroxybenzene

Conditions

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

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

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

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

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

: cis-nabilone

Conditions

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%

: 56469-10-4
5-(1',1'-dimethyl-n-heptyl)-1,3-dihydroxybenzene

: C18H19NO3

: C33H41NO4

Conditions

Conditions	Yield
With toluene-4-sulfonic acid In dichloromethane at 20℃; for 3h; Inert atmosphere;	83%

: 56469-10-4
5-(1',1'-dimethyl-n-heptyl)-1,3-dihydroxybenzene

: 822-67-3
Cyclohex-2-enol

: 151507-23-2
2-(2-cyclohexenyl)-5-(1,1-dimethylheptyl)-resorcinol

Conditions

Conditions	Yield
With methanesulfonic acid In dichloromethane at 20℃; for 4h;	81%

: 541-47-9
3-Methylbutenoic acid

: 56469-10-4
5-(1',1'-dimethyl-n-heptyl)-1,3-dihydroxybenzene

: 88463-88-1
7-(1,1-dimethylheptyl)-5-hydroxy-2,2-dimethyl-chroman-4-one

Conditions

Conditions	Yield
With phosphorus pentoxide In methanesulfonic acid at 70℃; for 12h; Friedel-Crafts Acylation; Inert atmosphere;	81%
With methanesulfonic acid; phosphorus pentoxide at 70℃; for 8h;	81%
With methanesulfonic acid; phosphorus pentoxide at 70℃; for 8h; Inert atmosphere;	81%

: 65733-30-4
(+)-p-mentha-1,8-diene-3-ol

: 56469-10-4
5-(1',1'-dimethyl-n-heptyl)-1,3-dihydroxybenzene

: 97452-63-6
HU 219

Conditions

Conditions	Yield
Stage #1: (+)-p-mentha-1,8-diene-3-ol With aluminum oxide; boron trifluoride diethyl etherate In dichloromethane at 20℃; for 0.25h; Inert atmosphere; Stage #2: 5-(1',1'-dimethyl-n-heptyl)-1,3-dihydroxybenzene In dichloromethane Inert atmosphere;	80%

: 99-83-2
p-mentha-1,5-diene

: 56469-10-4
5-(1',1'-dimethyl-n-heptyl)-1,3-dihydroxybenzene

: 5-(1,1-dimethylheptyl)-2-(6-isopropyl-3-methylcyclohex-2-en-1-yl)benzene-1,3-diol

Conditions

Conditions	Yield
Stage #1: 5-(1',1'-dimethyl-n-heptyl)-1,3-dihydroxybenzene With toluene-4-sulfonic acid In toluene at 70℃; for 0.25h; Schlenk technique; Inert atmosphere; Stage #2: p-mentha-1,5-diene In toluene for 0.433333h; Schlenk technique; Inert atmosphere;	78%

: 52154-82-2
(1R,4R)-p-mentha-2,8-dien-1-ol

: 56469-10-4
5-(1',1'-dimethyl-n-heptyl)-1,3-dihydroxybenzene

: 108-24-7
acetic anhydride

: 61597-29-3
(6aR,10aR)-3-(1',1'-dimethylheptyl)-Δ8-tetrahydrocannabinol 1-O-acetate

Conditions

Conditions	Yield
Stage #1: (1R,4R)-p-mentha-2,8-dien-1-ol; 5-(1',1'-dimethyl-n-heptyl)-1,3-dihydroxybenzene With toluene-4-sulfonic acid In toluene at 33 - 80℃; for 18.5h; Dean-Stark; Large scale; Stage #2: acetic anhydride With pyridine In toluene at 70 - 80℃; for 20.5h; Large scale;	77%

...Expand

: 56469-10-4
5-(1',1'-dimethyl-n-heptyl)-1,3-dihydroxybenzene

: 107-30-2
chloromethyl methyl ether

: 1004305-44-5
1,3-bis(methoxymethoxy)-5-(1,1-dimethylheptyl)-benzene

Conditions

Conditions	Yield
With N-ethyl-N,N-diisopropylamine In dichloromethane at 0 - 20℃; for 4.25h;	75%
With N-ethyl-N,N-diisopropylamine In dichloromethane at 0 - 20℃; for 4.25h;	75%

: 22972-51-6
(1S,4R)-p-mentha-2,8-dien-1-ol

: 56469-10-4
5-(1',1'-dimethyl-n-heptyl)-1,3-dihydroxybenzene

: 97452-63-6
HU 219

Conditions

Conditions	Yield
With aluminum oxide; boron trifluoride diethyl etherate In dichloromethane at 40 - 41℃; for 0.00277778h;	70%

: 1350724-09-2
C21H31BrO4

: 56469-10-4
5-(1',1'-dimethyl-n-heptyl)-1,3-dihydroxybenzene

: 1350724-38-7
cis-2-phenyl-1,3-dioxan-5-yl 11-[3-hydroxy-5-(2-methyloctan-2-yl)phenoxy]undecanoate

Conditions

Conditions	Yield
Stage #1: 5-(1',1'-dimethyl-n-heptyl)-1,3-dihydroxybenzene With potassium fluoride; potassium carbonate In acetone for 0.5h; Reflux; Inert atmosphere; Stage #2: C21H31BrO4 In acetone for 48h; Reflux; Inert atmosphere;	65%

: 56469-10-4
5-(1',1'-dimethyl-n-heptyl)-1,3-dihydroxybenzene

: (+/-)-(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 11-bromoundecanoate

: 1350724-64-9
(+/-)-(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 11-[3-hydroxy-5-(2-methyloctan-2-yl)phenoxy]undecanoate

Conditions

Conditions	Yield
Stage #1: 5-(1',1'-dimethyl-n-heptyl)-1,3-dihydroxybenzene With potassium fluoride; potassium carbonate In acetone for 0.5h; Reflux; Inert atmosphere; Stage #2: (+/-)-(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 11-bromoundecanoate In acetone for 48h; Reflux; Inert atmosphere;	63%

: cis-5-(6-bromohexyloxy)-2-phenyl-1,3-dioxane

: 56469-10-4
5-(1',1'-dimethyl-n-heptyl)-1,3-dihydroxybenzene

: 1350724-50-3
C31H46O5

Conditions

Conditions	Yield
Stage #1: 5-(1',1'-dimethyl-n-heptyl)-1,3-dihydroxybenzene With potassium fluoride; potassium carbonate In acetone for 0.5h; Reflux; Inert atmosphere; Stage #2: cis-5-(6-bromohexyloxy)-2-phenyl-1,3-dioxane In acetone for 48h; Reflux; Inert atmosphere;	62%

: 1350724-06-9
cis-2-phenyl-1,3-dioxan-5-yl 8-bromooctanoate

: 56469-10-4
5-(1',1'-dimethyl-n-heptyl)-1,3-dihydroxybenzene

: 1350724-36-5
C33H48O6

Conditions

Conditions	Yield
Stage #1: 5-(1',1'-dimethyl-n-heptyl)-1,3-dihydroxybenzene With potassium fluoride; potassium carbonate In acetone for 0.5h; Reflux; Inert atmosphere; Stage #2: cis-2-phenyl-1,3-dioxan-5-yl 8-bromooctanoate In acetone for 48h; Reflux; Inert atmosphere;	60%

: C18H27BrO3

: 56469-10-4
5-(1',1'-dimethyl-n-heptyl)-1,3-dihydroxybenzene

: 1350724-51-4
C33H50O5

Conditions

Conditions	Yield
Stage #1: 5-(1',1'-dimethyl-n-heptyl)-1,3-dihydroxybenzene With potassium fluoride; potassium carbonate In acetone for 0.5h; Reflux; Inert atmosphere; Stage #2: C18H27BrO3 In acetone for 48h; Reflux; Inert atmosphere;	60%

: 55362-80-6
9-bromononan-1-ol

: 56469-10-4
5-(1',1'-dimethyl-n-heptyl)-1,3-dihydroxybenzene

: 3-(9-bromononyloxy)-5-(2-methyloctan-2-yl)phenol

Conditions

Conditions	Yield
With triphenylphosphine; diethylazodicarboxylate In tetrahydrofuran at 0 - 20℃; Inert atmosphere;	60%

: 1611-56-9
1-Bromo-11-hydroxyundecane

: 56469-10-4
5-(1',1'-dimethyl-n-heptyl)-1,3-dihydroxybenzene

: 3-(11-bromoundecyloxy)-5-(2-methyloctan-2-yl)phenol

Conditions

Conditions	Yield
With triphenylphosphine; diethylazodicarboxylate In tetrahydrofuran at 0 - 20℃; Inert atmosphere;	60%

: C20H31BrO3

: 56469-10-4
5-(1',1'-dimethyl-n-heptyl)-1,3-dihydroxybenzene

: 1350724-53-6
cis-3-(2-methyloctan-2-yl)-5-[10-(2-phenyl-1,3-dioxan-5-yloxy)decyloxy]phenol

Conditions

Conditions	Yield
Stage #1: 5-(1',1'-dimethyl-n-heptyl)-1,3-dihydroxybenzene With potassium fluoride; potassium carbonate In acetone for 0.5h; Reflux; Inert atmosphere; Stage #2: C20H31BrO3 In acetone for 48h; Reflux; Inert atmosphere;	58%

: C22H35BrO3

: 56469-10-4
5-(1',1'-dimethyl-n-heptyl)-1,3-dihydroxybenzene

: 1350724-55-8
C37H58O5

Conditions

Conditions	Yield
Stage #1: 5-(1',1'-dimethyl-n-heptyl)-1,3-dihydroxybenzene With potassium fluoride; potassium carbonate In acetone for 0.5h; Reflux; Inert atmosphere; Stage #2: C22H35BrO3 In acetone for 48h; Reflux; Inert atmosphere;	56%

: 56469-10-4
5-(1',1'-dimethyl-n-heptyl)-1,3-dihydroxybenzene

: 74410-00-7
(1S,6R)-3-methyl-6-(prop-1-en-2-yl)cyclohex-2-en-1-ol

: (+)-5'-dimethylheptyl-cannabidiol

Conditions

Conditions	Yield
With aluminum oxide; boron trifluoride diethyl etherate In dichloromethane for 0.00277778h;	55%

: 1350724-12-7
C22H33BrO4

: 56469-10-4
5-(1',1'-dimethyl-n-heptyl)-1,3-dihydroxybenzene

: 1350724-40-1
C37H56O6

Conditions

Conditions	Yield
Stage #1: 5-(1',1'-dimethyl-n-heptyl)-1,3-dihydroxybenzene With potassium fluoride; potassium carbonate In acetone for 0.5h; Reflux; Inert atmosphere; Stage #2: C22H33BrO4 In acetone for 48h; Reflux; Inert atmosphere;	55%

: 141-27-5
3,7-dimethyl-2,6-octadienal

: 56469-10-4
5-(1',1'-dimethyl-n-heptyl)-1,3-dihydroxybenzene

: 97452-63-6, 97549-32-1, 100017-43-4
5-(1,1-Dimethyl-heptyl)-2-((1R,6R)-6-isopropenyl-3-methyl-cyclohex-2-enyl)-benzene-1,3-diol

Conditions

Conditions	Yield
With aluminum oxide; boron trifluoride diethyl etherate In dichloromethane at 40 - 41℃; for 0.00277778h;	46%

: 56469-10-4
5-(1',1'-dimethyl-n-heptyl)-1,3-dihydroxybenzene

: 67119-86-2, 67119-87-3, 80113-04-8, 123408-90-2, 123408-91-3, 135503-46-7, 135503-47-8
(4R)-1-(1,3-dithianyl)-4-(2-(2-hydroxypropanyl))-2-cyclohexen-1-ol

: 123331-82-8
(6aR,10aR)-3-(1,1-Dimethyl-heptyl)-9-[1,3]dithian-2-yl-6,6-dimethyl-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-1-ol

Conditions

Conditions	Yield
With toluene-4-sulfonic acid In benzene at 45℃; for 4h;	43%

: 56469-10-4
5-(1',1'-dimethyl-n-heptyl)-1,3-dihydroxybenzene

: 80113-04-8
(+/-)-1-(1,3-dithianyl)-4-(1-hydroxy-1-methylethyl)cyclohex-2-enol

: 123331-82-8, 137036-85-2
(+/-)-3-norpentyl-3-(1',1'-dimethylheptyl)-9-normethyl-9-(1,3-dithianyl)-Δ9-tetrahydrocannabinol

Conditions

Conditions	Yield
With toluene-4-sulfonic acid In benzene at 40 - 45℃; for 5h;	43%

: 56469-10-4
5-(1',1'-dimethyl-n-heptyl)-1,3-dihydroxybenzene

: 374559-42-9
(1S,5R)-4-[(2,2-dimethylpropoyloxy)methyl]-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-ol

: 2-(3-myrtenyl-pivalate)-5-dimethylheptyl resorcinol

Conditions

Conditions	Yield
toluene-4-sulfonic acid In dichloromethane at 20℃; for 1.5h; Inert atmosphere;	43%

: 1253216-40-8, 188635-29-2
(5S)-2-methyl-5-(1-methylvinyl)-2-cyclohexen-1-ol

: 56469-10-4
5-(1',1'-dimethyl-n-heptyl)-1,3-dihydroxybenzene

: 97452-62-5
5-(1,1-Dimethyl-heptyl)-2-(5-isopropenyl-2-methyl-cyclohex-2-enyl)-benzene-1,3-diol

Conditions

Conditions	Yield
With aluminum oxide; boron trifluoride diethyl etherate In dichloromethane at 40 - 41℃; for 0.00277778h;	42%

: 56469-10-4
5-(1',1'-dimethyl-n-heptyl)-1,3-dihydroxybenzene

: 13537-82-1
ethyl 4-methyl-2-cyclohexanone-1-carboxylate

: 61038-46-8, 61133-21-9, 61133-22-0
3-(1,1-dimethyl-heptyl)-1-hydroxy-9-methyl-7,8,9,10-tetrahydro-benzo[c]chromen-6-one

Conditions

Conditions	Yield
With trichlorophosphate In benzene for 3h; Heating;	40%
With trichlorophosphate; benzene

: 26825-92-3
methyl 8-bromooctanoate

: 56469-10-4
5-(1',1'-dimethyl-n-heptyl)-1,3-dihydroxybenzene

: 1150586-43-8
8-[3-hydroxy-5-(2-methyloctan-2-yl)phenoxy]octanoic acid methyl ester

Conditions

Conditions	Yield
Stage #1: 5-(1',1'-dimethyl-n-heptyl)-1,3-dihydroxybenzene With potassium fluoride; potassium carbonate In acetone for 0.5h; Inert atmosphere; Reflux; Stage #2: methyl 8-bromooctanoate In acetone Reflux;	40%

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 C₁₅H₂₄O₂and 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

Product Name

5-(1,1-DIMETHYL-HEPTYL)RESORCINOL

Synthetic route

5-(1,1-Dimethylheptyl)benzene-1,3-diol Specification

Related Products

Hot Products