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104-50-7

Basic Information
CAS No.: 104-50-7
Name: 2(3H)-Furanone,5-butyldihydro-
Molecular Structure:
Molecular Structure of 104-50-7 (2(3H)-Furanone,5-butyldihydro-)
Formula: C8H14O2
Molecular Weight: 142.20
Synonyms: gamma-Octanoic lactone;4-Hydroxyoctanoic acid gamma-lactone;4-n-Butyl-4-hydroxybutyric acid lactone;Octano-1,4-lactone;4-Hydroxyoctanoic acid lactone;
EINECS: 203-208-1
Density: 0.981 g/cm3
Melting Point: 91 °C(Solv: ethanol (64-17-5))
Boiling Point: 239.124 °C at 760 mmHg
Flash Point: 91.876 °C
Solubility: Soluble in ethanol and oil, slightly soluble in water, hardly soluble in propylene glycol
Appearance: Colorless to yellowish oily shape liquid
Hazard Symbols: IrritantXi
Risk Codes: 38
Safety: 26-37/39
Transport Information:
PSA: 26.30000
LogP: 1.88220
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Consensus Reports

Reported in EPA TSCA Inventory.

Specification

The gamma-Octanoic lactone, with the CAS registry number 104-50-7, is also known as 4-Hydroxyoctanoic acid lactone. It belongs to the product category of Lactone flavors. Its EINECS number is 203-208-1. This chemical's molecular formula is C8H14O2 and molecular weight is 142.20. What's more, its systematic name is 5-Butyldihydro-2(3H)-furanone. Its classification code is Skin / Eye Irritant. This chemical should be sealed and stored in a cool and ventilated place. Moreover, it should be protected from oxides, heat, water and fire. It is used as flavouring essence, and it can also be used as dressing agent and coumarin substitution.

Physical properties of gamma-Octanoic lactone are: (1)ACD/LogP: 1.432; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.43; (4)ACD/LogD (pH 7.4): 1.43; (5)ACD/BCF (pH 5.5): 7.22; (6)ACD/BCF (pH 7.4): 7.22; (7)ACD/KOC (pH 5.5): 143.28; (8)ACD/KOC (pH 7.4): 143.28; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.441; (14)Molar Refractivity: 38.775 cm3; (15)Molar Volume: 146.842 cm3; (16)Polarizability: 15.372×10-24cm3; (17)Surface Tension: 30.22 dyne/cm; (18)Density: 0.968 g/cm3; (19)Flash Point: 91.876 °C; (20)Enthalpy of Vaporization: 47.6 kJ/mol; (21)Boiling Point: 239.124 °C at 760 mmHg; (22)Vapour Pressure: 0.041 mmHg at 25°C.

Preparation: this chemical can be prepared by octane-1,4-diol at the ambient temperature. This reaction will need reagents NaBrO2·3H2O, Al2O3 and solvent acetonitrile with the reaction time of 4 hours. The yield is about 95%.

gamma-Octanoic lactone can be prepared by octane-1,4-diol at the ambient temperature

Uses of gamma-Octanoic lactone: it can be used to produce 3-bromo-4-methoxy-benzoic acid methyl ester at the temperature of 50 °C. It will need reagent NH3 with the reaction time of 6 days. The yield is about 91.7%.

gamma-Octanoic lactone can be used to produce 3-bromo-4-methoxy-benzoic acid methyl ester at the temperature of 50 °C

When you are using this chemical, please be cautious about it as the following:
It is irritating to skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need to wear suitable protective gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C1OC(CCCC)CC1
(2)Std. InChI: InChI=1S/C8H14O2/c1-2-3-4-7-5-6-8(9)10-7/h7H,2-6H2,1H3
(3)Std. InChIKey: IPBFYZQJXZJBFQ-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LD50 oral 4400mg/kg (4400mg/kg)   Food and Cosmetics Toxicology. Vol. 14, Pg. 821, 1976.