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94248-72-3

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Basic Information
CAS No.: 94248-72-3
Name: isooctyl hydrogen succinate
Molecular Structure:
Molecular Structure of 94248-72-3 (isooctyl hydrogen succinate)
Formula: C12H22O4
Molecular Weight: 230.30068
Synonyms: isooctyl hydrogen succinate
EINECS: 304-346-6
PSA: 63.60000
LogP: 2.61080
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  • Butanedioic acid,monoisooctyl ester (9CI)

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  • Butanedioic acid,monoisooctyl ester (9CI)

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    Butanedioic acid,monoisooctyl ester (9CI)

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Specification

The Butanedioic acid,monoisooctyl ester (9CI), with the CAS registry number 94248-72-3, is also known as Isooctyl hydrogen succinate. Its EINECS registry number is 304-346-6. This chemical's molecular formula is C12H22O4 and molecular weight is 230.30068. Its IUPAC name is called 4-(6-methylheptoxy)-4-oxobutanoic acid.

Physical properties of Butanedioic acid,monoisooctyl ester (9CI): (1)Heavy Atom Count: 16; (2)Formal Charge: 0; (3)Complexity: 211; (4)Covalently-Bonded Unit Count: 1; (5)Feature 3D Acceptor Count: 3; (6)Feature 3D Anion Count: 1; (7)Feature 3D Hydrophobe Count: 2; (8)Effective Rotor Count: 10; (9)Conformer Sampling RMSD: 1; (10)CID Conformer Count: 126.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(C)CCCCCOC(=O)CCC(=O)O
(2)InChI: InChI=1S/C12H22O4/c1-10(2)6-4-3-5-9-16-12(15)8-7-11(13)14/h10H,3-9H2,1-2H3,(H,13,14)
(3)InChIKey: QDHAMQZZWGKACC-UHFFFAOYSA-N