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104-27-8

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Basic Information
CAS No.: 104-27-8
Name: 1-(4-Methoxyphenyl)-1-penten-3-one
Article Data: 5
Molecular Structure:
Molecular Structure of 104-27-8 (1-(4-Methoxyphenyl)-1-penten-3-one)
Formula: C12H14O2
Molecular Weight: 190.242
Synonyms: 1-Penten-3-one,1-(p-methoxyphenyl)- (6CI,7CI,8CI);1-p-Methoxyphenylpent-1-en-3-one;Ethyl p-methoxystyryl ketone;NSC 133448;a-Methylanisalacetone;
EINECS: 203-190-5
Density: 1.03 g/cm3
Melting Point: 61 °C
Boiling Point: 333.2 °C at 760 mmHg
Flash Point: 151.5 °C
Appearance: light yellow crystal
Hazard Symbols: Xi
Risk Codes: 43
Safety: 36/37
PSA: 26.30000
LogP: 2.68750
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Chemistry


IUPAC Name: (E)-1-(4-methoxyphenyl)pent-1-en-3-one
Molecular Formula: C12H14O2
Molecular Weight: 190.24 g/mol
Canonical SMILES: c1(ccc(OC)cc1)\C=C\C(CC)=O
InChI: InChI=1/C12H14O2/c1-3-11(13)7-4-10-5-8-12(14-2)9-6-10/h4-9H,3H2,1-2H3/b7-4+
Mol File: 104-27-8.mol
EINECS: 203-190-5
Classification Code: Skin / Eye Irritant
Product Categories: Aromatic Ketones(substituted)
XLogP3-AA: 2.5
H-Bond Acceptor: 2
Rotatable Bond Count: 4
Tautomer Count: 2
Exact Mass: 190.09938
MonoIsotopic Mass: 190.09938
Topological Polar Surface Area: 26.3
Heavy Atom Count: 14
Complexity: 200
Index of Refraction: 1.467
Molar Refractivity: 28.89 cm3
Molar Volume: 103.9 cm3
Polarizability: 11.45×10-24cm3
Surface Tension: 33.7 dyne/cm
Density: 0.924 g/cm3
Flash Point: 29.2 °C
Enthalpy of Vaporization: 42.59 kJ/mol
Boiling Point: 127.7 °C at 760 mmHg
Vapour Pressure of 1-(4-Methoxyphenyl)-1-penten-3-one (CAS NO.104-27-8): 5.02 mmHg at 25 °C

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rabbit LD50 skin > 5gm/kg (5000mg/kg)   Food and Cosmetics Toxicology. Vol. 17, Pg. 863, 1979.
rat LD50 oral > 5gm/kg (5000mg/kg)   Food and Cosmetics Toxicology. Vol. 17, Pg. 863, 1979.

Specification

 1-(4-Methoxyphenyl)-1-penten-3-one (CAS NO.104-27-8), its Synonyms are 1-Penten-3-one, 1-(4-methoxyphenyl)- (9CI) ; 1-Penten-3-one, 1-(p-methoxyphenyl)- ; 1-(P-Methoxyphenyl)-1-penten-3-one ; 1-Penten-3-one, 1-(4-methoxyphenyl)- ; 1-Penten-3-one, 1-(p-methoxyphenyl)- ; alpha-Methylanisalacetone ; alpha-Methylanisylideneacetone .