1,5-Pentanediol, 3-phényl-3-propyl- Structure moléculaire

3D Mol Similar

1,5-Pentanediol, 3-phényl-3-propyl-

: Nom de l'IUPAC：3-phenyl-3-propylpentane-1,5-diol; Numéro CAS: 83763-12-6; Masse moléculaire：222.32328

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1. nom et identifiant

: 1.1 Nom du produit; 1,5-Pentanediol, 3-phényl-3-propyl-; 1.2 Synonymes

1.3 Numéro CAS: 83763-12-6

1.4 CID: 97362

1.5 Numéro EINECS: 280-696-2

1.6 Formule moléculaire: C14H22O2 (isomer)

1.7 Inchi: InChI=1S/C14H22O2/c1-2-8-14(9-11-15,10-12-16)13-6-4-3-5-7-13/h3-7,15-16H,2,8-12H2,1H3

1.8 InchiKey: RCNZXFQYVXUHBN-UHFFFAOYSA-N

1.9 Canonique SMILES: CCCC(CCO)(CCO)C1=CC=CC=C1

1.10 Isomérique SMILES: CCCC(CCO)(CCO)C1=CC=CC=C1

2. Propriétés

2.1 Densité: 1.023

2.2 Point de fusion: 92-94 °C

2.3 Point d'ébullition: 384.8°C at 760 mmHg

2.4 Indice de réfraction: 1.522

2.5 Point d'éclair: 181°C

2.6 PSA: 40.46000

2.7 logP: 2.48930

3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s)	no data available
Signal word	no data available
Hazard statement(s)	no data available
Precautionary statement(s)
Prevention	no data available
Response	no data available
Storage	no data available
Disposal	no data available

2.3 Other hazards which do not result in classification

no data available

Voir tous

4. NMR Spectre

13C NMR : Predict

1H NMR : Predict

5. Route synthétique

83763-12-6Total: 1 Route synthétique

101253-63-8

83763-12-6 2 Fournisseurs

Littérature:
McElvain; Clemens Journal of the American Chemical Society, 1958 , vol. 80, p. 3915,3919 Organic Syntheses, 1963 , vol. Coll. Vol. IV, p. 662
Quitter l'usine: null

6. Précurseurs et produits

Précurseurs:

101253-63-8

7. données chimiques calculées

Masse moléculaire: 222.328g/mol
Formule moléculaire: C₁₄H₂₂O₂
Compound Is Canonicalized: True
XLogP3-AA: 2.9
Exact Mass: 222.161979940
Monoisotopic Mass: 222.161979940
Complexity: 168
Rotatable Bond Count: 7
Hydrogen Bond Donor Count: 2
Hydrogen Bond Acceptor Count: 2
Topological Polar Surface Area: 40.5
Heavy Atom Count: 16
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADgCgmAIyAIAAAgCAAiBCAAACAAAgAAAIiAAAAIgIMCKAERCAYAAkgAAIiAeA4OAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

8. Fournisseurs recommandés

Global2FournisseursVoir tous >>

Hubei Jiutian Bio-medical Technology Co., Ltd. Audited Suppliers

Products:electronic chemicals; pharmaceutical intermediates;pesticide intermediates;ultraviolet absorbent; food additives
Tel:86-173-54350817

1,5-Pentanediol,3-phenyl-3-propyl-

Purity:99%Packing: 200kg/bag FOB
Price:
Time: 2026/01/23

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Chemos GmbH

Tel:+49-9402-9336 0

1,5-Pentanediol,3-phenyl-3-propyl-

Purity:99%Packing: 200kg/bag FOB
Price:
Time: 2019/02/25

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64947-24-6 2-PHENYL-PYRAZOLO[1,5-A]PYRIMIDINE-5,7-DIOL

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