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CAS No.: | 629-30-1 |
---|---|
Name: | 1,7-Heptanediol |
Article Data: | 230 |
Molecular Structure: | |
Formula: | C7H16O2 |
Molecular Weight: | 132.203 |
Synonyms: | 1,7-Dihydroxyheptane;NSC 3821;a,w-Heptanediol;w-Heptanediol; |
EINECS: | 211-085-0 |
Density: | 0.951 g/cm3 |
Melting Point: | 17-19 °C(lit.) |
Boiling Point: | 262 °C at 760 mmHg |
Flash Point: | 120.9 °C |
Solubility: | Soluble in water, slightly soluble in ether. |
Appearance: | yellowish liquid |
Safety: | 24/25 |
PSA: | 40.46000 |
LogP: | 0.92150 |
1,7-heptandiol
Conditions | Yield |
---|---|
With trifluoroacetic acid In dichloromethane at 20℃; for 0.5h; | 100% |
Dimethylphenylsilane
7-(2-tetrahydro-2H-pyranyloxy)heptan-1-ol
1,7-heptandiol
Conditions | Yield |
---|---|
With aluminum (III) chloride In dichloromethane at 0℃; chemoselective reaction; | 100% |
7-(2-tetrahydro-2H-pyranyloxy)heptan-1-ol
1,7-heptandiol
Conditions | Yield |
---|---|
With acide phosphorique at 180 - 200℃; | 98.6% |
Conditions | Yield |
---|---|
With sodium bis(2-methoxyethoxy)aluminium dihydride In 2-methyltetrahydrofuran at 45℃; for 5h; Inert atmosphere; | 98% |
With samarium diiodide; water; triethylamine In tetrahydrofuran at 20℃; for 20h; Inert atmosphere; | 87% |
With ethanol; sodium |
Conditions | Yield |
---|---|
With lithium aluminium tetrahydride In tetrahydrofuran at 5 - 20℃; for 2.5h; Large scale; | 95.3% |
With ethanol; sodium | |
With sodium; butan-1-ol | |
With lithium aluminium tetrahydride; diethyl ether |
1,7-heptandiol
Conditions | Yield |
---|---|
With carbon tetrabromide In methanol for 3h; Deacetylation; ether cleavage; Heating; | 74% |
7-hydroxyheptyl phenyl telluride
A
1,7-heptandiol
B
6-hepten-1-ol
C
7-hydroxyheptanal
Conditions | Yield |
---|---|
With oxygen In hexane for 0.0333333h; UV-irradiation; | A 16 %Chromat. B 6 %Chromat. C 72% |
chlorotriisopropylsilane
7-(2-tetrahydro-2H-pyranyloxy)heptan-1-ol
A
1,7-heptandiol
B
7-((triisopropylsilyl)oxy)heptan-1-ol
Conditions | Yield |
---|---|
With aluminum (III) chloride In toluene at 0℃; chemoselective reaction; | A n/a B 58% |
Conditions | Yield |
---|---|
Stage #1: 1,5-dibromo-pentane With magnesium In tetrahydrofuran at 200℃; for 2h; Inert atmosphere; Stage #2: formaldehyd In tetrahydrofuran for 12h; | 50% |
Conditions | Yield |
---|---|
With potassium hydroxide; samarium diiodide In tetrahydrofuran; water for 0.01h; Ambient temperature; | 25% |
With lithium aluminium tetrahydride; diethyl ether | |
With copper-aluminium-zinc catalyst at 280℃; under 147102 Torr; Hydrogenation; | |
Multi-step reaction with 2 steps 1: concentrated sulfuric acid 2: sodium; alcohol View Scheme | |
Multi-step reaction with 2 steps 1: toluene-4-sulfonic acid / 7 h / Reflux; Large scale 2: lithium aluminium tetrahydride / tetrahydrofuran / 2.5 h / 5 - 20 °C / Large scale View Scheme |
The 1,7-Heptanediol, also known as 1,7-Dihydroxyheptane, is an organic compound with the formula C7H16O2. It belongs to the product categories of alpha,omega-Alkanediols; alpha,omega-Bifunctional Alkanes; Monofunctional & alpha,omega-Bifunctional Alkanes; Linear Hydrocarbon Series; Intermediates. Its EINECS registry number is 211-085-0. With the CAS registry number 629-30-1, its IUPAC name is heptane-1,7-diol. When you are using this chemical, please be cautious about it. You must avoid contact with skin and eyes. What's more, it should be protected from the oxidant, reducing agent, acidic chloride, anhydride and chlorine formic acid ester.
Physical properties of 1,7-Heptanediol: (1)ACD/LogP: 0.46; (2)ACD/LogD (pH 5.5): 0.46; (3)ACD/LogD (pH 7.4): 0.46; (4)ACD/BCF (pH 5.5): 1.33; (5)ACD/BCF (pH 7.4): 1.33; (6)ACD/KOC (pH 5.5): 42.58; (7)ACD/KOC (pH 7.4): 42.58; (8)#H bond acceptors: 2; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 8; (11)Index of Refraction: 1.452; (12)Molar Refractivity: 37.54 cm3; (13)Molar Volume: 139 cm3; (14)Surface Tension: 37.4 dyne/cm; (15)Density: 0.95 g/cm3; (16)Flash Point: 120.9 °C; (17)Enthalpy of Vaporization: 58.04 kJ/mol; (18)Boiling Point: 262 °C at 760 mmHg; (19)Vapour Pressure: 0.00159 mmHg at 25°C.
Preparation of 1,7-Heptanediol: this chemical can be prepared by 7-tetrahydropyranyloxy-heptan-1-ol. This reaction will need reagent acide phosphorique. The reaction occurs at 180 - 200 °C. The yield is about 98.6%.
Uses of 1,7-Heptanediol: it can be used to produce 7-chloro-heptan-1-ol at 95 °C. This reaction will need reagent concentrated HCl.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C(CCCO)CCCO
(2)InChI: InChI=1S/C7H16O2/c8-6-4-2-1-3-5-7-9/h8-9H,1-7H2
(3)InChIKey: SXCBDZAEHILGLM-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD | intraperitoneal | > 500mg/kg (500mg/kg) | "Summary Tables of Biological Tests," National Research Council Chemical-Biological Coordination Center. Vol. 6, Pg. 147, 1954. |