1,3-Dioxolane-4-propanoicacid, 2,2-dimethyl-, methyl ester, (4S)- supplier

Name
(S)-METHYL-4,5-ISOPROPYLIDENE-2-PENTANOATE
EINECS
CAS No. 90472-93-8
Article Data2
CAS DataBase
Density 1.026 g/cm³
Solubility
Melting Point
Formula C₉H₁₆O₄
Boiling Point 220.6 °C at 760 mmHg
Molecular Weight 188.224
Flash Point 86.8 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 1,3-Dioxolane-4-propanoicacid, 2,2-dimethyl-, methyl ester, (S)-;
PSA 44.76000
LogP 1.09110

1,3-Dioxolane-4-propanoicacid, 2,2-dimethyl-, methyl ester, (4S)- Specification

The 1,3-Dioxolane-4-propanoicacid, 2,2-dimethyl-, methyl ester, (4S)-, with CAS registry number 90472-93-8, has the systematic name of methyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate. Besides this, it is also called (S)-Methyl-4,5-isopropylidene-2-pentanoate. And the chemical formula of this chemical is C₉H₁₆O₄.

Physical properties of 1,3-Dioxolane-4-propanoicacid, 2,2-dimethyl-, methyl ester, (4S)-: (1)ACD/LogP: 0.69; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.69; (4)ACD/LogD (pH 7.4): 0.69; (5)ACD/BCF (pH 5.5): 1.97; (6)ACD/BCF (pH 7.4): 1.97; (7)ACD/KOC (pH 5.5): 56.47; (8)ACD/KOC (pH 7.4): 56.47; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 44.76 Å²; (13)Index of Refraction: 1.423; (14)Molar Refractivity: 46.73 cm³; (15)Molar Volume: 183.2 cm³; (16)Polarizability: 18.52×10^-24cm³; (17)Surface Tension: 33.4 dyne/cm; (18)Density: 1.026 g/cm³; (19)Flash Point: 86.8 °C; (20)Enthalpy of Vaporization: 45.7 kJ/mol; (21)Boiling Point: 220.6 °C at 760 mmHg; (22)Vapour Pressure: 0.112 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)CC[C@@H]1OC(OC1)(C)C
(2)InChI: InChI=1/C9H16O4/c1-9(2)12-6-7(13-9)4-5-8(10)11-3/h7H,4-6H2,1-3H3/t7-/m0/s1
(3)InChIKey: IDSLPFFBCXXLKI-ZETCQYMHBG
(4)Std. InChI: InChI=1S/C9H16O4/c1-9(2)12-6-7(13-9)4-5-8(10)11-3/h7H,4-6H2,1-3H3/t7-/m0/s1
(5)Std. InChIKey: IDSLPFFBCXXLKI-ZETCQYMHSA-N

Product Name

(S)-METHYL-4,5-ISOPROPYLIDENE-2-PENTANOATE

1,3-Dioxolane-4-propanoicacid, 2,2-dimethyl-, methyl ester, (4S)- Specification

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