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3598-26-3

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Basic Information
CAS No.: 3598-26-3
Name: 4-(3-Hydroxy-1-propen-1-yl)-1,2-benzenediol
Article Data: 8
Molecular Structure:
Molecular Structure of 3598-26-3 (4-(3-Hydroxy-1-propen-1-yl)-1,2-benzenediol)
Formula: C9H10O3
Molecular Weight: 166.177
Synonyms: Caffeyl alcohol;
Density: 1.331 g/cm3
Melting Point: 144.5 °C, 412 K, 167 °F
Boiling Point: 393.1 °C at 760 mmHg
Flash Point: 202.1 °C
Solubility: moderate in water
Appearance: White solid
PSA: 60.69000
LogP: 1.10330
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Specification

The 4-(3-Hydroxy-1-propen-1-yl)-1,2-benzenediol, with the CAS registry number 3598-26-3, is also known as Caffeyl alcohol. This chemical's molecular formula is C9H10O3 and molecular weight is 166.1739. What's more, its systematic name is called 4-(3-Hydroxyprop-1-en-1-yl)benzene-1,2-diol. This chemical can be synthesized from 1,2-dihydroxy-4-benzaldehyde. It is an intermediate in the biosynthesis of coniferyl alcohol, the conversion being effected by caffeate O-methyltransferase.

Physical properties about 4-(3-Hydroxy-1-propen-1-yl)-1,2-benzenediol are: (1)ACD/LogP: 0.71; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 3; (5)#Freely Rotating Bonds: 5; (6)Polar Surface Area: 27.69 Å2; (7)Index of Refraction: 1.685; (8)Molar Refractivity: 47.44 cm3; (9)Molar Volume: 124.7 cm3; (10)Surface Tension: 67 dyne/cm; (11)Density: 1.331 g/cm3; (12)Flash Point: 202.1 °C; (13)Enthalpy of Vaporization: 67.81 kJ/mol; (14)Boiling Point: 393.1 °C at 760 mmHg; (15)Vapour Pressure: 6.93E-07 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Oc1ccc(C=CCO)cc1O
(2) InChI: InChI=1/C9H10O3/c10-5-1-2-7-3-4-8(11)9(12)6-7/h1-4,6,10-12H,5H2
(3) InChIKey: ZCKDCRKBURQZPT-UHFFFAOYAD