Estragole

Estragole
Compound Structure:
Synonyms: 1-Methoxy-4-(2-propen-1-yl)benzene; 1-methoxy-4-(2-propen-1-yl)-Benzene; 1-methoxy-4-(2-propenyl)benzene; 1-Methoxy-4-(prop-2-en-1-yl)benzene; 1-Methoxy-4-(2-propenyl) benzene; 1-Methoxy-4-(2-propen-1-yl)benzene; 1-Methoxy-4-prop-2-enylbenzene
Compound ID: NMPC-1026
PubChem ID:

8815
Molecular Formula: C10H12O
Canonical SMILES: COC1=CC=C(C=C1)CC=C
InChIKey: ZFMSMUAANRJZFM-UHFFFAOYSA-N
About the compound:
Properties:

Chemical and Physical Properties

Property Name

Property Value

Molecular Weight

148.20 g/mol

XLogP3

3.4

Hydrogen Bond Donor Count

0

Hydrogen Bond Acceptor Count

1

Rotatable Bond Count

3

Exact Mass

148.088815002 g/mol

Monoisotopic Mass

148.088815002 g/mol

Topological Polar Surface Area

9.2Ų

Heavy Atom Count

11

Formal Charge

0

Complexity

112

Isotope Atom Count

0

Defined Atom Stereocenter Count

0

Undefined Atom Stereocenter Count

0

Defined Bond Stereocenter Count

0

Undefined Bond Stereocenter Count

0

Covalently-Bonded Unit Count

1

Compound Is Canonicalized

Yes

Physical Description

Estragole is a colorless liquid with odor of anise. Insoluble in water. Isolated from rind of perseagratissimagrath. and from oil of estragon. Found in oils of Russian anise, basil, fennel turpentine, tarragon oil, anise bark oil. (NTP, 1992)

Boiling Point

216 °C at 764 mm Hg

Density

0.9645 at 70 °F (NTP, 1992) - Less dense than water; will float

Solubility 

Very soluble in ethanol, chloroform, Insoluble in water; soluble in alcohols

Vapor Pressure

0.05 [mmHg]

Source: PubChem                      

                                                                                             
Source Species: Ocimum basilicum
Pteris togoensis
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