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| CAS No.: | 150-84-5 |
|---|---|
| Name: | Citronellyl acetate |
| Molecular Structure: | |
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| Formula: | C12H22O2 |
| Molecular Weight: | 198.305 |
| Synonyms: | Citronellol acetate (6CI);1-Acetoxy-3,7-dimethyloct-6-ene;3,7-Dimethyl-6-octen-1-yl acetate;8-Acetoxy-2,6-dimethyl-2-octene;Cephrol acetate;NSC4893;dl-Citronellol acetate;b-Citronellol acetate;b-Citronellyl acetate;67650-82-2;6-Octen-1-ol,3,7-dimethyl-, acetate (7CI,8CI,9CI); |
| EINECS: | 205-775-0 |
| Density: | 0.885 g/cm3 |
| Melting Point: | 17.88°C (estimate) |
| Boiling Point: | 258.5 °C at 760 mmHg |
| Flash Point: | 88.2 °C |
| Solubility: | practically insoluble in water |
| Appearance: | clear colorless liquid |
| Risk Codes: | 36/37/38 |
| Safety: | 24/25 |
| PSA: | 26.30000 |
| LogP: | 3.32210 |
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| Conditions | Yield |
|---|---|
| With pyridine In dichloromethane at 20℃; | 100% |
| With C12H8N2*2CH4O3S at 60℃; for 3h; | 99% |
| With iodine at 25℃; for 0.0166667h; | 98% |
| Conditions | Yield |
|---|---|
| With Candida antarctica lipase B at 50℃; for 4h; Molecular sieve; Ionic liquid; Green chemistry; Enzymatic reaction; | 99.9% |
| With cetyltrimethylammonium chloride; potassium hexacyanoferrate(III) at 80℃; for 1h; | 90% |
| With molecular sieve at 120℃; for 8h; |
| Conditions | Yield |
|---|---|
| With potassium fluoride on basic alumina In toluene for 1h; | 98% |
| Conditions | Yield |
|---|---|
| With pyridine; toluene-4-sulfonic acid In dichloromethane | 98% |
| Conditions | Yield |
|---|---|
| With potassium carbonate at 90℃; for 16h; | 92% |
- 109143-32-0
8-acetoxy-2,6-dimethyl-3-methylseleno-2-hydroxyoctane
- 150-84-5
citronellyl-acetate
| Conditions | Yield |
|---|---|
| With thionyl chloride; triethylamine In dichloromethane at 25℃; | 90% |
| Conditions | Yield |
|---|---|
| Ambient temperature; | 63% |
| Conditions | Yield |
|---|---|
| With tin(ll) chloride In water; acetic acid for 17h; Ambient temperature; | 57% |
| With Pichia kluyveri NBRC 1165; S-acetyl coenzyme A In decane for 288h; |
| Conditions | Yield |
|---|---|
| With Bromotrichloromethane; [4,4′-bis(1,1-dimethylethyl)-2,2′-bipyridine-N1,N1′]bis{3,5-difluoro-2-[5-(trifluoromethyl)-2-pyridinyl-κN]phenyl-κC}iridium(III) hexafluorophosphate at 20℃; for 12h; Irradiation; Inert atmosphere; | 52% |
| Conditions | Yield |
|---|---|
| With potassium tert-butylate In 1,4-dioxane at 120℃; for 65h; | 45% |
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Consensus Reports
Reported in EPA TSCA Inventory.
Specification
The Acetic acid, citronellyl ester, with its CAS registry number 150-84-5, has the IUPAC name of 3,7-dimethyloct-6-enyl acetate. For being a kind of clear colourless liquid, it is practically insoluble in water, and its product categories are including Acyclic Monoterpenes; Biochemistry; Terpenes; Alphabetical Listings; C-D; Flavors and Fragrances. When comes to its production method, it could be made from the esterification of the citronellol, acetic anhydride, and anhydrous sodium acetate with its yield of 85%. What's more, while using, you should avoid contacting with skin and eyes.
The characteristics of Acetic acid, citronellyl ester are as follows: (1)ACD/LogP: 4.28; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.28; (4)ACD/LogD (pH 7.4): 4.28; (5)ACD/BCF (pH 5.5): 1049.84; (6)ACD/BCF (pH 7.4): 1049.84; (7)ACD/KOC (pH 5.5): 5059.63; (8)ACD/KOC (pH 7.4): 5059.63; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 26.3; (13)Index of Refraction: 1.442; (14)Molar Refractivity: 59.27 cm3; (15)Molar Volume: 223.8 cm3; (16)Polarizability: 23.49×10-24 cm3; (17)Surface Tension: 28 dyne/cm; (18)Density: 0.885 g/cm3; (19)Flash Point: 88.2 °C; (20)Enthalpy of Vaporization: 49.61 kJ/mol; (21)Boiling Point: 258.5 °C at 760 mmHg; (22)Vapour Pressure: 0.0137 mmHg at 25°C; (23)Exact Mass: 198.16198; (24)MonoIsotopic Mass: 198.16198; (25)Topological Polar Surface Area: 26.3; (26)Heavy Atom Count: 14; (27)Complexity: 191.
Use of this chemical: Acetic acid, citronellyl ester could react to produce (+/-)-8-acetoxy-2,3-dihydroxy-2,6-dimethyloctane. This reaction could happen in the presence of the reagent of OsO4, Cl, NaOAc, tBuO2H and the solvent of acetone and 2-methyl-propan-2-ol.
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Production method of this chemical: 3,7-dimethyl-oct-6-en-1-ol could react to produce 8-acetoxy-2,6-dimethyl-oct-2-ene. This reaction could happen in the presence of the reagent of SnCl2*2H2O and the solvent of acetic acid and H2O, and this reaction needs 17 hours in the ambient temperature.
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As for its usage, it is widely applied in many ways. This chemical is mainly used in the application of modulation roses, lavender, apple, banana, apricot and citrus flavor. And it is also commonly used in various essential oils, which can increase the sweetness.
In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: CC(CCC=C(C)C)CCOC(=O)C
(2)InChI: InChI=1S/C12H22O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,11H,5,7-9H2,1-4H3
(3)InChIKey: JOZKFWLRHCDGJA-UHFFFAOYSA-N
Below are the toxicity information of this chemical:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rat | LD50 | oral | 6800mg/kg (6800mg/kg) | Food and Cosmetics Toxicology. Vol. 11, Pg. 1069, 1973. |