PROPYLENE GLYCOL BUTYL ETHER
- Iupac Name：2-butoxypropan-1-ol
- CAS No.: 15821-83-7
- Molecular Weight：132.20100
- Modify Date.: 2022-11-26 13:35
1. Names and Identifiers
- 1.1 Name
- PROPYLENE GLYCOL BUTYL ETHER
- 1.2 Synonyms
(+)-2-butoxypropanol (R)-2-butoxy-1propanol 1-Propanol, 2-butoxy- 1-Propanol,2-butoxy 2-(1-butoxy)propan-1-ol 2-BUTOXY-1-PROPANOL 2-butoxy-propan-1-ol 2-butoxypropan-1-ol beta Propylene glycol butyl ether HOC3H6OC4H9 NBP 10 propylene glycol-2-butyl ether Propylenglykol-2-butylaether
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- 1.3 CAS No.
- 15821-83-7
- 1.4 CID
- 177691
- 1.5 EINECS(EC#)
- 605-138-0
- 1.6 Molecular Formula
- C7H16O2 (isomer)
- 1.7 Inchi
- InChI=1S/C7H16O2/c1-3-4-5-9-7(2)6-8/h7-8H,3-6H2,1-2H3
- 1.8 InChIkey
- WGKZYJXRTIPTCV-UHFFFAOYSA-N
- 1.9 Canonical Smiles
- CCCCOC(C)CO
- 1.10 Isomers Smiles
- CCCCOC(C)CO
2. Properties
- 2.1 Density
- 0.885 g/mL at 25ºC
- 2.1 Boiling point
- 318.1ºC at 760 mmHg
- 2.1 Flash Point
- 146.2ºC
- 2.1 Precise Quality
- 132.11500
- 2.1 PSA
- 29.46000
- 2.1 logP
- 1.18390
- 2.1 pKa
- 14.47±0.10(Predicted)
3. Safety and Handling
- 3.1 Hazard Codes
- Xi
- 3.1 Risk Statements
- R36/38
- 3.1 Safety Statements
- Moderately toxic by ingestion. When heated to decomposition it emits acrid smoke and irritating vapors.
- 3.1 RIDADR
- UN 3271 3
4. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
Not classified.
2.2 GHS label elements, including precautionary statements
| Pictogram(s) | No symbol. |
| Signal word | No signal word. |
| Hazard statement(s) | none |
| Precautionary statement(s) | |
| Prevention | none |
| Response | none |
| Storage | none |
| Disposal | none |
2.3 Other hazards which do not result in classification
none
5. Synthesis Route
15821-83-7Total: 8 Synthesis Route
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Literatures:
Liu, Fei; De Oliveira Vigier, Karine; Pera-Titus, Marc; Pouilloux, Yannick; Clacens, Jean-Marc; Decampo, Floryan; Jerome, Francois
Green Chemistry, 2013 , vol. 15, # 4 p. 901 - 909
Yield: null
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6. Other Information
- 6.0 Use Classification
- Cosmetics -> Solvent
7. Computational chemical data
- Molecular Weight: 132.20100g/mol
- Molecular Formula: C7H16O2
- Compound Is Canonicalized: True
- XLogP3-AA: 1.1
- Exact Mass: 132.115029749
- Monoisotopic Mass: 132.115029749
- Complexity: 54.9
- Rotatable Bond Count: 5
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 2
- Topological Polar Surface Area: 29.5
- Heavy Atom Count: 9
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADceBgMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICAAAABgAAAAAAAAAAAAAAAAAAAAAAAAABEAAAAAACQAAEAAADAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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- Purity:99%Packing: 200kg/bag FOB
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- Time: 2019/04/01
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