Product Name

  • Name

    Anisyl butyrate

  • EINECS 230-163-5
  • CAS No. 6963-56-0
  • Article Data6
  • CAS DataBase
  • Density 1.045 g/cm3
  • Solubility
  • Melting Point
  • Formula C12H16O3
  • Boiling Point 286.5 °C at 760 mmHg
  • Molecular Weight 208.257
  • Flash Point 115.5 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 6963-56-0 (Anisyl butyrate)
  • Hazard Symbols
  • 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;
  • PSA 35.53000
  • LogP 2.40070

Synthetic route

butanoic acid methyl ester
623-42-7

butanoic acid methyl ester

4-Methoxybenzyl alcohol
105-13-5

4-Methoxybenzyl alcohol

p-methoxybenzyl butyrate
6963-56-0

p-methoxybenzyl butyrate

Conditions
ConditionsYield
With basic alumina for 2h; Neat (no solvent); ball-milling;81%
butyraldehyde
123-72-8

butyraldehyde

4-Methoxybenzyl alcohol
105-13-5

4-Methoxybenzyl alcohol

A

p-methoxybenzyl butyrate
6963-56-0

p-methoxybenzyl butyrate

B

p-Methoxybenzyl bromide
2746-25-0

p-Methoxybenzyl bromide

C

4-methoxy-benzaldehyde
123-11-5

4-methoxy-benzaldehyde

Conditions
ConditionsYield
With N,N,N,N,N,N-hexamethylphosphoric triamide; bromine; sodium hydrogencarbonate In dichloromethane; waterA 50%
B 27%
C 16%
...Expand
butanoic acid anhydride
106-31-0

butanoic acid anhydride

N,N-dimethyl-4-methoxylbenzylamine
15175-54-9

N,N-dimethyl-4-methoxylbenzylamine

p-methoxybenzyl butyrate
6963-56-0

p-methoxybenzyl butyrate

butanoic acid anhydride
106-31-0

butanoic acid anhydride

4-Methoxybenzyl alcohol
105-13-5

4-Methoxybenzyl alcohol

p-methoxybenzyl butyrate
6963-56-0

p-methoxybenzyl butyrate

vinyl n-butyrate
123-20-6

vinyl n-butyrate

4-Methoxybenzyl alcohol
105-13-5

4-Methoxybenzyl alcohol

p-methoxybenzyl butyrate
6963-56-0

p-methoxybenzyl butyrate

Conditions
ConditionsYield
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%.

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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