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74328-61-3

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Basic Information
CAS No.: 74328-61-3
Name: 7-CARBOXY-1-HEPTANETHIOL
Article Data: 2
Molecular Structure:
Molecular Structure of 74328-61-3 (7-CARBOXY-1-HEPTANETHIOL)
Formula: C8H16O2S
Molecular Weight: 176.28
Synonyms: 8-Mercaptooctanoicacid;8-Thiooctanoic acid;
Density: 1.041 g/cm3
Boiling Point: 302 °C at 760 mmHg
Flash Point: 136.4 °C
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26
PSA: 76.10000
LogP: 2.34140
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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