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- Anisyl butyrate
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Cas Database |
| Name |
Anisyl butyrate |
EINECS | 230-163-5 |
| CAS No. | 6963-56-0 | Density | 1.045 g/cm3 |
| PSA | 35.53000 | LogP | 2.40070 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C12H16O3 | Boiling Point | 286.5 °C at 760 mmHg |
| Molecular Weight | 208.257 | Flash Point | 115.5 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
Butyricacid, p-methoxybenzyl ester (8CI);Benzyl alcohol, p-methoxy-, butyrate (8CI);4-Methoxybenzyl butanoate;4-Methoxybenzyl butyrate;Anisyl butyrate;NSC 53797;p-Methoxybenzyl butyrate; |
Article Data | 6 |
Anisyl butyrate Synthetic route
| Conditions | Yield |
|---|---|
| With basic alumina for 2h; Neat (no solvent); ball-milling; | 81% |
- 123-72-8
butyraldehyde
- 105-13-5
4-Methoxybenzyl alcohol
A
- 6963-56-0
p-methoxybenzyl butyrate
B
- 2746-25-0
p-Methoxybenzyl bromide
C
- 123-11-5
4-methoxy-benzaldehyde
| Conditions | Yield |
|---|---|
| With N,N,N,N,N,N-hexamethylphosphoric triamide; bromine; sodium hydrogencarbonate In dichloromethane; water | A 50% B 27% C 16% |
- 106-31-0
butanoic acid anhydride
- 15175-54-9
N,N-dimethyl-4-methoxylbenzylamine
- 6963-56-0
p-methoxybenzyl butyrate
| Conditions | Yield |
|---|---|
| With polyvinyl alcohol : chitosan : lipase (Pseudomonas cepacia) 5:5:2.5 at 52℃; for 3h; Sonication; Enzymatic reaction; |
Anisyl butyrate Specification
The CAS register number of Butanoic acid,(4-methoxyphenyl)methyl ester is 6963-56-0. It also can be called as p-Methoxybenzyl butyrate and the systematic name about this chemical is 4-methoxybenzyl butanoate. The molecular formula about this chemical is C12H16O3 and the molecular weight is 208.2536.
Physical properties about Butanoic acid,(4-methoxyphenyl)methyl ester are: (1)ACD/LogP: 2.91; (2)#H bond acceptors: 3; (3)#Freely Rotating Bonds: 6; (4)Polar Surface Area: 35.53Å2; (5)Index of Refraction: 1.495; (6)Molar Refractivity: 58.15 cm3; (7)Molar Volume: 199.2 cm3; (8)Polarizability: 23.05x10-24cm3; (9)Surface Tension: 34.9 dyne/cm; (10)Flash Point: 115.5 °C; (11)Enthalpy of Vaporization: 52.56 kJ/mol; (12)Boiling Point: 286.5 °C at 760 mmHg; (13)Vapour Pressure: 0.00264 mmHg at 25°C.
Preparation: this chemical can be prepared by (4-methoxy-phenyl)-methanol and butyraldehyde. This reaction will also produce 1-bromomethyl-4-methoxy-benzene and 4-methoxy-benzaldehyde. It will need reagent Br2/Hexamethylphosphoramide (HMPT)/NaHCO3 and solvent CH2Cl2, H2O. The yield is about 50%.
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You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCc1ccc(OC)cc1)CCC
(2)InChI: InChI=1/C12H16O3/c1-3-4-12(13)15-9-10-5-7-11(14-2)8-6-10/h5-8H,3-4,9H2,1-2H3
(3)InChIKey: MEPOOZLETHNMSR-UHFFFAOYAU
(4)Std. InChI: InChI=1S/C12H16O3/c1-3-4-12(13)15-9-10-5-7-11(14-2)8-6-10/h5-8H,3-4,9H2,1-2H3
(5)Std. InChIKey: MEPOOZLETHNMSR-UHFFFAOYSA-N
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