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Octanoic acid,8-mercapto-

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Name

Octanoic acid,8-mercapto-

EINECS N/A
CAS No. 74328-61-3 Density 1.041 g/cm3
PSA 76.10000 LogP 2.34140
Solubility N/A Melting Point N/A
Formula C8H16O2S Boiling Point 302 °C at 760 mmHg
Molecular Weight 176.28 Flash Point 136.4 °C
Transport Information N/A Appearance N/A
Safety 26 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 74328-61-3 (7-CARBOXY-1-HEPTANETHIOL) Hazard Symbols IrritantXi
Synonyms

8-Mercaptooctanoicacid;8-Thiooctanoic acid;

Article Data 2

Octanoic acid,8-mercapto- Specification

The Octanoic acid,8-mercapto-, with CAS registry number 74328-61-3, has the systematic name of 8-sulfanyloctanoic acid. Besides this, it is also called 7-Carboxy-1-heptanethiol. And the chemical formula of this chemical is C8H16O2S.

Physical properties of Octanoic acid,8-mercapto-: (1)ACD/LogP: 2.33; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.53; (4)ACD/LogD (pH 7.4): -0.26; (5)ACD/BCF (pH 5.5): 5.51; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 69.84; (8)ACD/KOC (pH 7.4): 1.12; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 51.6 Å2; (13)Index of Refraction: 1.485; (14)Molar Refractivity: 48.57 cm3; (15)Molar Volume: 169.2 cm3; (16)Polarizability: 19.25×10-24cm3; (17)Surface Tension: 39.4 dyne/cm; (18)Density: 1.041 g/cm3; (19)Flash Point: 136.4 °C; (20)Enthalpy of Vaporization: 59.64 kJ/mol; (21)Boiling Point: 302 °C at 760 mmHg; (22)Vapour Pressure: 0.000237 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
The Octanoic acid,8-mercapto- irritates to eyes, respiratory system and skin. If contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)CCCCCCCS
(2)InChI: InChI=1/C8H16O2S/c9-8(10)6-4-2-1-3-5-7-11/h11H,1-7H2,(H,9,10)
(3)InChIKey: FYEMIKRWWMYBFG-UHFFFAOYAP
(4)Std. InChI: InChI=1S/C8H16O2S/c9-8(10)6-4-2-1-3-5-7-11/h11H,1-7H2,(H,9,10)
(5)Std. InChIKey: FYEMIKRWWMYBFG-UHFFFAOYSA-N

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