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4440-65-7

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Basic Information
CAS No.: 4440-65-7
Name: 3-Hexenal
Article Data: 4
Molecular Structure:
Molecular Structure of 4440-65-7 (3-Hexenal)
Formula: C6H10O
Molecular Weight: 98.1448
Synonyms: Hex-3-enal;
EINECS: 224-659-0
Density: 0.828 g/cm3
Melting Point: -78°C (estimate)
Boiling Point: 127.3 °C at 760 mmHg
Flash Point: 18.1 °C
Appearance: colorless liquid
PSA: 17.07000
LogP: 1.54160
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Specification

The 3-Hexenal, with the CAS registry number 4440-65-7, is also known as Hex-3-enal. It belongs to the product category of Alcohol flavor. Its EINECS registry number is 224-659-0. This chemical's molecular formula is C6H10O and molecular weight is 98.14. What's more, its systematic name is called Hex-3-enal.

Physical properties about 3-Hexenal are: (1)ACD/LogP: 1.73; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.73; (4)ACD/LogD (pH 7.4): 1.73; (5)ACD/BCF (pH 5.5): 12.06; (6)ACD/BCF (pH 7.4): 12.06; (7)ACD/KOC (pH 5.5): 206.89; (8)ACD/KOC (pH 7.4): 206.89; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 17.07Å2; (13)Index of Refraction: 1.421; (14)Molar Refractivity: 30.09 cm3; (15)Molar Volume: 118.5 cm3; (16)Surface Tension: 25.7 dyne/cm; (17)Density: 0.828 g/cm3; (18)Flash Point: 18.1 °C; (19)Enthalpy of Vaporization: 36.51 kJ/mol; (20)Boiling Point: 127.3 °C at 760 mmHg; (21)Vapour Pressure: 11.2 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=CCC=CCC
(2) InChI: InChI=1/C6H10O/c1-2-3-4-5-6-7/h3-4,6H,2,5H2,1H3
(3) InChIKey: GXANMBISFKBPEX-UHFFFAOYAU