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| CAS No.: | 25265-77-4 |
|---|---|
| Name: | 2,2,4-Trimethyl-1,3-pentanediolmono(2-methylpropanoate) |
| Molecular Structure: | |
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| 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 |
| PSA: | 93.06000 |
| LogP: | 4.45740 |
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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. |
