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| CAS No.: | 589-98-0 |
|---|---|
| Name: | 3-Octanol |
| Article Data: | 236 |
| Molecular Structure: | |
|
|
|
| Formula: | C8H18O |
| Molecular Weight: | 130.23 |
| Synonyms: | 1-Ethyl-1-hexanol;DL-3-Octanol;Ethylamylcarbinol;Octan-3-ol;n-Octan-3-ol; |
| EINECS: | 209-667-4 |
| Density: | 0.822 g/cm3 |
| Melting Point: | -45 °C |
| Boiling Point: | 168.999 °C at 760 mmHg |
| Flash Point: | 65.556 °C |
| Solubility: | 1.5g/L at 25℃ |
| Appearance: | Clear colorless liquid |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 20.23000 |
| LogP: | 2.33760 |
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| Conditions | Yield |
|---|---|
| With sodium tetrahydroborate; C11H18Cl2CoN2S; hydrogen In isopropyl alcohol at 100℃; under 37503.8 Torr; for 16h; Reagent/catalyst; Solvent; Glovebox; Autoclave; | 98% |
| With hydrogen In ethanol at 20℃; under 760.051 Torr; for 1h; chemoselective reaction; | 94% |
| Stage #1: 1-octen-3-ol With lithium triethylborohydride; cobalt(II) bromide In tetrahydrofuran Inert atmosphere; Glovebox; Stage #2: With hydrogen In tetrahydrofuran at 20℃; under 1500.15 Torr; for 3h; | 93% |
- 589-98-0
rac-3-octanol
| Conditions | Yield |
|---|---|
| With dimethylbromosulphonium bromide In methanol; dichloromethane at 20℃; for 0.416667h; | 92% |
| With zinc tetrafluoroborate In methanol; dichloromethane; water at 20℃; for 0.416667h; | 92% |
- 141090-46-2
3-(t-butyldimethylsiloxy)octane
- 589-98-0
rac-3-octanol
| Conditions | Yield |
|---|---|
| With acetonyltriphenylphosphonium bromide In methanol; dichloromethane at 20℃; for 0.366667h; | 91% |
| With titanium tetrachloride; ethyl acetate In chlorobenzene at -18℃; for 0.5h; |
| Conditions | Yield |
|---|---|
| With isopropyl alcohol at 80℃; for 24h; Inert atmosphere; | 85% |
| With C29H34BNOP2Ru In ethanol; dichloromethane Schlenk technique; Inert atmosphere; Reflux; | 80% |
| With ammonium hydroxide; sodium tetrahydroborate In ethanol; water for 3h; Ambient temperature; | 79.02% |
- 589-98-0, 20296-29-1, 70492-66-9, 22658-92-0
(S)-octan-3-ol
- 589-98-0
rac-3-octanol
| Conditions | Yield |
|---|---|
| With (η(5)-C5Me5)RuCl(1,3-bis(cyclohexyl)imidazol-2-ylidene); sodium t-butanolate In toluene at 20℃; | 84% |
| With C32H42N2ORu In toluene at 50℃; | 82% |
| Conditions | Yield |
|---|---|
| With sodium carbonate decahydrate; dichlororuthenium(II) (p-cymene)(1,3,5-triaza-7-phosphaadamantane); hydrogen In water at 75℃; under 750.075 Torr; pH=7; Catalytic behavior; Schlenk technique; | A 81% B 17% |
| With Fe(bis[(diisopropylphosphino)ethyl]amine)(CO)(H)(BH4); potassium tert-butylate; isopropyl alcohol at 80℃; for 1h; Catalytic behavior; Reagent/catalyst; Inert atmosphere; | A 28% B 60% |
| With isopropyl alcohol under 760.051 Torr; for 2h; Inert atmosphere; Heating; | A 6 %Chromat. B 94 %Chromat. |
| Conditions | Yield |
|---|---|
| In diethyl ether at 0 - 20℃; | 53% |
| Conditions | Yield |
|---|---|
| With ethanol at 90℃; under 10343.2 Torr; for 16h; Catalytic behavior; Inert atmosphere; | 44% |
| With carbon-supported single-site molybdenum dioxo In ethanol at 90℃; under 10343.2 Torr; for 16h; Time; Inert atmosphere; | 44 %Spectr. |
- 111-65-9
octane
A
- 106-68-3
3-octanone
B
- 589-63-9
octan-4-one
C
- 589-62-8
octan-4-ol
D
- 589-98-0
rac-3-octanol
E
- 4128-31-8
rac-octan-2-ol
F
- 111-13-7
hexyl-methyl-ketone
| Conditions | Yield |
|---|---|
| With [PPh4]2[MnV(N)(CN)4]; tetrabutylammonium periodite; acetic acid In 2,2,2-trifluoroethanol at 23℃; Inert atmosphere; | A 14% B 14% C 18% D 18% E 20% F 16% |
| With [PPh4]2[MnV(N)(CN)4]; dihydrogen peroxide; acetic acid In 2,2,2-trifluoroethanol at 23℃; for 5h; Inert atmosphere; | A 14% B 14% C 18% D 19% E 17% F 15% |
| With Co(III)(BPI)(OAc)(OO-tBu) at 60℃; for 2h; Product distribution; stoichiometric oxidation by various cobalt(III)alkylperoxy complexes; further products; | A 7.8% B 8.3% C 4.6% D 5% E 7% F 12% |
| Conditions | Yield |
|---|---|
| With diethyl ether |
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Specification
The 3-Octanol is an organic compound with the formula C8H18O. The IUPAC name of this chemical is octan-3-ol. With the CAS registry number 589-98-0, it is also named as n-Octan-3-ol. The product's category is Alcohol Flavor. Besides, it is a clear colorless liquid, which should be stored in a closed cool and dry place. It is commonly used as flavor in the mushrooms, cheese, mint and herbs.
Physical properties about 3-Octanol are: (1)ACD/LogP: 2.82; (2)ACD/LogD (pH 5.5): 2.82; (3)ACD/LogD (pH 7.4): 2.82; (4)ACD/BCF (pH 5.5): 81.41; (5)ACD/BCF (pH 7.4): 81.41; (6)ACD/KOC (pH 5.5): 811.45; (7)ACD/KOC (pH 7.4): 811.45; (8)#H bond acceptors: 1; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 6; (11)Polar Surface Area: 9.23 Å2; (12)Index of Refraction: 1.426; (13)Molar Refractivity: 40.6 cm3; (14)Molar Volume: 158.4 cm3; (15)Polarizability: 16.09×10-24cm3; (16)Surface Tension: 28 dyne/cm; (17)Density: 0.821 g/cm3; (18)Flash Point: 65.6 °C; (19)Enthalpy of Vaporization: 47.21 kJ/mol; (20)Boiling Point: 169 °C at 760 mmHg; (21)Vapour Pressure: 0.512 mmHg at 25°C.
Preparation: this chemical can be prepared by octan-3-one. This reaction will need reagent LiAlH4, N-ethylaniline, (1R,2S)-N-methylephedrine and solvent diethyl ether. The reaction time is 4 hours with reaction temperature of -78 °C. The yield is about 60%.
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When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: OC(CC)CCCCC
(2)InChI: InChI=1/C8H18O/c1-3-5-6-7-8(9)4-2/h8-9H,3-7H2,1-2H3
(3)InChIKey: NMRPBPVERJPACX-UHFFFAOYAX
(4)Std. InChI: InChI=1S/C8H18O/c1-3-5-6-7-8(9)4-2/h8-9H,3-7H2,1-2H3
(5)Std. InChIKey: NMRPBPVERJPACX-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rabbit | LD50 | skin | > 5gm/kg (5000mg/kg) | Food and Cosmetics Toxicology. Vol. 17, Pg. 881, 1979. | |
| rat | LD50 | oral | > 5gm/kg (5000mg/kg) | Food and Cosmetics Toxicology. Vol. 17, Pg. 881, 1979. |