- 4-Heptanol
- 4-Heptanol, 4-methyl-
- 4-Heptanolide
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Cas Database |
| Name |
4-Heptanol |
EINECS | 209-651-7 |
| CAS No. | 589-55-9 | Density | 0.818 g/cm3 |
| PSA | 20.23000 | LogP | 1.94750 |
| Solubility | 4.753g/L(20 oC) | Melting Point |
-41.5 °C |
| Formula | C7H16O | Boiling Point | 161.3 °C at 760 mmHg |
| Molecular Weight | 116.203 | Flash Point | 61.8 °C |
| Transport Information | N/A | Appearance | colourless liquid |
| Safety | 39-26-16 | Risk Codes | 10-36 |
| Molecular Structure |
|
Hazard Symbols |
 Xi
|
| Synonyms |
4-Heptylalcohol;Dipropylcarbinol;NSC 8695; |
Article Data | 148 |
4-Heptanol Synthetic route
| Conditions | Yield |
|---|---|
| ruthenium complex In isopropyl alcohol at 82℃; for 24h; Inert atmosphere; | 99% |
| With tricarbonyl(η4-1,3-bis(trimethylsilyl)-4,5,6,7-tetrahydro-2H-inden-2-one)iron; hydrogen; potassium carbonate In water; isopropyl alcohol at 100℃; under 22502.3 Torr; for 17h; Inert atmosphere; | 99% |
| With sodium tetrahydroborate; sodium hydroxide In water at 35℃; for 0.5h; pH=12; Reagent/catalyst; Green chemistry; | 99% |
| Conditions | Yield |
|---|---|
| With titanium(IV) isopropylate In tetrahydrofuran at -78 - 0℃; Product distribution; Further Variations:; Reaction partners; Reagents; Solvents; Temperatures; | A 68% B n/a C n/a |
- 144989-77-5
(Z)-4-ethoxy-hept-3-ene
- 589-55-9
heptan-4-ol
| Conditions | Yield |
|---|---|
| With chloro-trimethyl-silane; Benzyltriethylammonium borohydride; oxygen In dichloromethane at 0℃; for 3h; | 65% |
- 91322-93-9
2,2-dipropyl-3-(2-hydroxyethyl)oxazolidine
A
- 589-55-9
heptan-4-ol
B
- 91322-89-3
1-(2-hydroxyethyl)-2-propyl-3-ethylpyrrole
C
- 111-42-2
2,2'-iminobis[ethanol]
| Conditions | Yield |
|---|---|
| With potassium hydroxide Reflux; | A n/a B 64% C n/a |
- 123-19-3
4-heptanone
- 927-77-5
n-propylmagnesium bromide
A
- 589-55-9
heptan-4-ol
B
- 2198-72-3
4-propylheptan-4-ol
| Conditions | Yield |
|---|---|
| With titanium(IV) isopropylate In diethyl ether at 20℃; for 2h; | A 15% B 60% |
| Conditions | Yield |
|---|---|
| 60% |
- 123-19-3
4-heptanone
- 91322-93-9
2,2-dipropyl-3-(2-hydroxyethyl)oxazolidine
A
- 589-55-9
heptan-4-ol
B
- 91322-89-3
1-(2-hydroxyethyl)-2-propyl-3-ethylpyrrole
| Conditions | Yield |
|---|---|
| With potassium hydroxide at 150 - 200℃; for 8h; Further byproducts given; | A n/a B 41% |
- 142-82-5
n-heptane
A
- 589-82-2
heptan-3-ol
B
- 52390-72-4, 543-49-7
2-Heptanol
C
- 589-55-9
heptan-4-ol
D
- 111-70-6
n-heptan1ol
| Conditions | Yield |
|---|---|
| With iron (III) meso-tetrakis (2,6-dichlorophenylporphyrin-β-octabromo)chloride; iodosylbenzene In dichloromethane at 20℃; for 1h; Product distribution; other iron-porphyrins; other alkane; | A 28% B 29.5% C 11% D 1.5% |
| With iodosylbenzene; MnTTPPP(OAc) In benzene at 25℃; for 7h; Mechanism; other catalysts and regioselectivity investigated; various oxidants also investigated; | |
| With iodosylbenzene; Mn(TTMPP)OAc at 25℃; Product distribution; Rate constant; other catalysts, oxidant; |
- 142-82-5
n-heptane
A
- 110-43-0
n-pentyl methyl ketone
B
- 589-82-2
heptan-3-ol
C
- 52390-72-4, 543-49-7
2-Heptanol
D
- 589-55-9
heptan-4-ol
| Conditions | Yield |
|---|---|
| With [PPh4]2[MnV(N)(CN)4]; tetrabutylammonium periodite; acetic acid In 2,2,2-trifluoroethanol at 23℃; Inert atmosphere; | A 25% B 26% C 27% D 14% |
| With iodosylbenzene; 5,10,15,20-tetraphenyl-21 H,23-H-porphine manganese(III)chloride In benzene for 2h; Ambient temperature; anaerobic cond.; Further byproducts given; | A 1% B 15% C 12.5% D 4% |
| With iodosylbenzene; meso-tetraphenylporphyrin iron(III) chloride In benzene at 20℃; Yield given. Further byproducts given. Yields of byproduct given; |
- 142-82-5
n-heptane
A
- 110-43-0
n-pentyl methyl ketone
B
- 589-82-2
heptan-3-ol
C
- 52390-72-4, 543-49-7
2-Heptanol
D
- 589-55-9
heptan-4-ol
E
- 106-35-4
heptan-3-one
| Conditions | Yield |
|---|---|
| With [PPh4]2[MnV(N)(CN)4]; dihydrogen peroxide; acetic acid In 2,2,2-trifluoroethanol at 23℃; for 5h; Reagent/catalyst; Inert atmosphere; | A 15% B 25% C 22% D 13% E 17% |
| With iodosylbenzene; C51H13ClF19FeN4O2S In acetonitrile for 1h; Darkness; | A n/a B 10.3 %Chromat. C 11.5 %Chromat. D 6.2 %Chromat. E n/a |
4-Heptanol Specification
The 4-Heptanol, with the CAS registry number of 589-55-9, is also known as Dipropylcarbinol. Its EINECS registry number is 209-651-7. This chemical's molecular formula is C7H16O and molecular weight is 116.2. What's more, its IUPAC name is Heptan-4-ol.
Physical properties about 4-Heptanol are: (1)ACD/LogP: 2.29; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.29; (4)ACD/LogD (pH 7.4): 2.29; (5)ACD/BCF (pH 5.5): 32.12; (6)ACD/BCF (pH 7.4): 32.12; (7)ACD/KOC (pH 5.5): 417.07; (8)ACD/KOC (pH 7.4): 417.07; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 9.23 Å2; (13)Index of Refraction: 1.42; (14)Molar Refractivity: 35.97 cm3; (15)Molar Volume: 141.9 cm3; (16)Surface Tension: 27.3 dyne/cm; (17)Density: 0.818 g/cm3; (18)Flash Point: 61.8 °C; (19)Enthalpy of Vaporization: 46.34 kJ/mol; (20)Boiling Point: 161.3 °C at 760 mmHg; (21)Vapour Pressure: 0.792 mmHg at 25 °C.
Preparation: this chemical is prepared by Heptan-4-one. This reaction needs reagents NiCl2 and NaBH4. Meanwhile, it needs solvent Tetrahydrofuran. The reaction time is 5 minutes with reaction temperature of 20 °C. The yield is about 92 %.
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Uses: it is used to produce other chemicals. For example, it is used to produce 4-Chloro-heptane. This reaction needs reagents PPh3 and Ethyl trichloroacetate. Meanwhile, it needs solvent Acetonitrile. The reaction time is 3 hours with reaction temperature of 10-15 °C. The yield is about 50 %.
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When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes. In addition, this chemical may cause inflammation to the skin or other mucous membranes. During using it, wear eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Besides, this chemical is flammable, and it may catch fire in contact with an ignition source. Hence, keep it away from sources of ignition.
You can still convert the following datas into molecular structure:
(1) SMILES: OC(CCC)CCC
(2) InChI: InChI=1/C7H16O/c1-3-5-7(8)6-4-2/h7-8H,3-6H2,1-2H3
(3) InChIKey: YVBCULSIZWMTFY-UHFFFAOYAT
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