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25265-77-4

Basic Information
CAS No.: 25265-77-4
Name: 2,2,4-Trimethyl-1,3-pentanediolmono(2-methylpropanoate)
Molecular Structure:
Molecular Structure of 25265-77-4 (2,2,4-Trimethyl-1,3-pentanediolmono(2-methylpropanoate))
Formula: C12H24O3
Molecular Weight: 216.36
Synonyms: Isobutyraldehyde Tishchenko trimer;[(3R)-3-hydroxy-2,2,4-trimethyl-pentyl] 2-methylpropanoate;Ucar Filmer IBT;Propanoic acid,2-methyl-,monoester with 2,2,4-trimethyl-1,3-pentanediol;Propanoic acid, 2-methyl-, monoester with 2,2,4-trimethyl-1,3-pentanediol;Propanoic acid, methyl-, monoester with 2,2,4-trimethyl-1,3-pentanediol;Texanol;Propionic acid, 2-methyl-, monoester with 2,2,4-trimethyl-1,3-pentanediol;1,3-Pentanediol, 2,2,4-trimethyl-, monoisobutyrate;Isobutyric acid, ester with 2,2,4-trimethyl-1,3-pentanediol (7CI);Isobutyric acid, monoester with 2,2,4-trimethylpentane-1,3-diol;2,2,4-Trimethyl-1,3-pentanediol monoisobutyrate;2,2,4-Trimethylpentane-1,3-diol monoisobutyrate;[(3S)-3-hydroxy-2,2,4-trimethyl-pentyl] 2-methylpropanoate;
EINECS: 246-771-9
Density: 0.945 g/cm3
Melting Point: -50 °C
Boiling Point: 249 °C at 760 mmHg
Flash Point: 85.1 °C
Solubility: Soluble in water 900 mg/L.
Appearance: Clear liquid
Hazard Symbols: R36/37/38:对眼睛、呼吸道和皮肤有刺激作用;
Risk Codes: 36/37/38
Safety: 24/25
Transport Information: N/A
PSA: 93.06000
LogP: 4.45740
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    2,2,4-Trimethyl-1,3-pentanediolmono(2-methylpropanoate)

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Specification

1.Introduction of 2,2,4-Trimethyl-1,3-pentanediolmono(2-methylpropanoate)

The 2,2,4-Trimethyl-1,3-pentanediolmono(2-methylpropanoate), with its CAS NO 25265-77-4, is a kind of clear liquid. It has synonyms of Isobutyraldehyde Tishchenko trimer;[(3R)-3-hydroxy-2,2,4-trimethyl-pentyl] 2-methylpropanoate;Ucar Filmer IBT;Propanoic acid,2-methyl-,monoester with 2,2,4-trimethyl-1,3-pentanediol;Propanoic acid, 2-methyl-, monoester with 2,2,4-trimethyl-1,3-pentanediol and Propanoic acid, methyl-, monoester with 2,2,4-trimethyl-1,3-pentanediol.

2.Properties of 2,2,4-Trimethyl-1,3-pentanediolmono(2-methylpropanoate)

(1) XLogP3-AA 3.1  (2) H-Bond Donor 1 (3) H-Bond Acceptor 3
(4) Rotatable Bond Count 6 (5) Exact Mass 216.172545 (6) MonoIsotopic Mass 216.172545
(7) Topological Polar Surface Area 46.5 (8) Heavy Atom Count 15  (9) Complexity 207 
(10) Covalently-Bonded Unit Count 1 (11) Feature 3D Acceptor Count 2 (12) Feature 3D Donor Count 1
(13) Feature 3D Hydrophobe Count 3 (14) Effective Rotor Count 6 (15) Conformer Sampling RMSD 0.6
(16) CID Conformer Count 104

3.Structure descriptors of 2,2,4-Trimethyl-1,3-pentanediolmono(2-methylpropanoate)

IUPAC Name: (3-hydroxy-2,2,4-trimethylpentyl) 2-methylpropanoate

InChI: InChI=1S/C12H24O3/c1-8(2)10(13)12(5,6)7-15-11(14)9(3)4/h8-10,13H,7H2,
1-6H3

InChIKey: DAFHKNAQFPVRKR-UHFFFAOYSA-N

Canonical SMILES : CC(C)C(C(C)(C)COC(=O)C(C)C)O

4.Toxicity data of 2,2,4-Trimethyl-1,3-pentanediolmono(2-methylpropanoate)

 

1.    

orl-rat LDLo:3200 mg/kg

    KODAK*    Kodak Company Reports .(Rochester, NY.: )1971.
2.    

orl-mus LDLo:3200 mg/kg

    KODAK*    Kodak Company Reports .(Rochester, NY.: )1971.