1,2-Propanediol - AR, ≥99% , CAS No.57-55-6

CAS: 57-55-6 Cat. No.: P103430 Formula: C₃H₈O₂ Molecular Weight: 76.09 Beilstein Registry Number: 1340498 EC Number: 200-338-0

GRADE & PURITY AR, ≥99%

Synonyms

Propylene glycol dl-form | 1,2-PDO | Propylene glycol [USP:JAN] | Solargard P | .alpha.-Propylene glycol | 1,2-(RS)-Propanediol | Caswell No. 713 | 1,2-propanediol | 1,2-propane-diol | 1.2-propanediol | Prolugen | propylene glycerol | propylenglycol | 1,2

Storage

Protected from light,Room temperature,Argon charged

Shipped In

Normal

Overview

1,2-Propanediol can be obtained as a byproduct in the dehydration of glycerol to hydroxyacetone.It can undergo condensation with sebacic acid and citric acid in the absence of catalyst to give poly((1,2-propanediol-sebacate)-citrate) (PPSC), an elastomeric polyester, which can find applications in tissue engineering and drug delivery.
Purpose
1,2-Propanediol has been used:
for removing excess Oil Red O stain in zebrafish larvae.
in the preparation of alginate hydrogels.
for the dissolution of androstenone.
for the calibration of cone beam scanner in computed tomography.

Specifications

Synonyms

Propylene glycol dl-form | 1,2-PDO | Propylene glycol [USP:JAN] | Solargard P | .alpha.-Propylene glycol | 1,2-(RS)-Propanediol | Caswell No. 713 | 1,2-propanediol | 1,2-propane-diol | 1.2-propanediol | Prolugen | propylene glycerol | propylenglycol | 1,2

Specifications & Purity

AR, ≥99%

Storage

Protected from light,Room temperature,Argon charged

Shipped In

Normal

Grade

AR

Purity

≥99%

Names and Identifiers

Pubchem Sid

508806949

Canonical Smiles

CC(CO)O

IUPAC Name

propane-1,2-diol

InChIKey

DNIAPMSPPWPWGF-UHFFFAOYSA-N

INCHI

1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3

Isomeric SMILES

CC(CO)O

WGK Germany

1

RTECS

TY2000000

Molecular Weight

76.09

Beilstein

1340498

Reaxy-Rn

1340498

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1340498&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Alcohols and polyols
        • Level5 Polyols
          • Level6 1,2-diols

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Alcohols and polyols
• Intermediate Tree Nodes: Polyols
• Direct Parent: 1,2-diols
• Alternative Parents: Secondary alcohols Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Secondary alcohol - 1,2-diol - Hydrocarbon derivative - Primary alcohol - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as 1,2-diols. These are polyols containing an alcohol group at two adjacent positions.
• External Descriptors: DL-12-Propanediol

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

PDE5A Tclin Phosphodiesterase 5A (5113 Activities)

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EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)

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F2 Tclin Thrombin (11687 Activities)

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CA2 Tclin Carbonic anhydrase II (17698 Activities)

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ESR1 Tclin Estrogen receptor alpha (17718 Activities)

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HMGCR Tclin HMG-CoA reductase (2475 Activities)

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NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

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INSR Tclin Insulin receptor (5558 Activities)

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PGR Tclin Progesterone receptor (8562 Activities)

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ADRB2 Tclin Beta-2 adrenergic receptor (11824 Activities)

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CHRM2 Tclin Muscarinic acetylcholine receptor M2 (10671 Activities)

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ADRB1 Tclin Beta-1 adrenergic receptor (6630 Activities)

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HTR1A Tclin Serotonin 1a (5-HT1a) receptor (14969 Activities)

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ADRA2A Tclin Alpha-2a adrenergic receptor (9450 Activities)

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AR Tclin Androgen Receptor (11781 Activities)

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CHRM1 Tclin Muscarinic acetylcholine receptor M1 (12690 Activities)

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ACE Tclin Angiotensin-converting enzyme (1423 Activities)

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DRD2 Tclin Dopamine D2 receptor (23596 Activities)

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MAOA Tclin Monoamine oxidase A (11911 Activities)

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CNR1 Tclin Cannabinoid CB1 receptor (20913 Activities)

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DRD1 Tclin Dopamine D1 receptor (9720 Activities)

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DRD4 Tchem Dopamine D4 receptor (7907 Activities)

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ACHE Tclin Acetylcholinesterase (18204 Activities)

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PTGS1 Tclin Cyclooxygenase-1 (9233 Activities)

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SLC6A2 Tclin Norepinephrine transporter (10102 Activities)

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HRH2 Tclin Histamine H2 receptor (5428 Activities)

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ADRA1D Tclin Alpha-1d adrenergic receptor (4171 Activities)

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HTR1B Tclin Serotonin 1b (5-HT1b) receptor (2801 Activities)

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HTR2A Tclin Serotonin 2a (5-HT2a) receptor (14758 Activities)

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HTR2C Tclin Serotonin 2c (5-HT2c) receptor (11471 Activities)

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ADORA1 Tclin Adenosine A1 receptor (17603 Activities)

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CALCR Tclin Calcitonin receptor (2215 Activities)

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SLC6A4 Tclin Serotonin transporter (12625 Activities)

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ADRA1A Tclin Alpha-1a adrenergic receptor (8359 Activities)

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PTGS2 Tclin Cyclooxygenase-2 (13999 Activities)

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HRH1 Tclin Histamine H1 receptor (7573 Activities)

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ADRA1B Tclin Alpha-1b adrenergic receptor (2912 Activities)

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OPRM1 Tclin Mu opioid receptor (19785 Activities)

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DRD3 Tclin Dopamine D3 receptor (14368 Activities)

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AVPR1A Tclin Vasopressin V1a receptor (5412 Activities)

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OPRD1 Tclin Delta opioid receptor (15096 Activities)

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OPRK1 Tclin Kappa opioid receptor (16155 Activities)

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SLC6A3 Tclin Dopamine transporter (10535 Activities)

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SLC18A2 Tclin Synaptic vesicular amine transporter (118 Activities)

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KCNH2 Tclin HERG (29587 Activities)

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HTR4 Tclin Serotonin 4 (5-HT4) receptor (2068 Activities)

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PDE3A Tclin Phosphodiesterase 3A (3309 Activities)

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ESR2 Tclin Estrogen receptor beta (9272 Activities)

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CYSLTR1 Tclin Cysteinyl leukotriene receptor 1 (2118 Activities)

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ERBB2 Tclin Receptor protein-tyrosine kinase erbB-2 (7851 Activities)

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Associated Targets(non-human)

Agtr2 Angiotensin II type 2 (AT-2) receptor (803 Activities)

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Mc4r Melanocortin receptor 4 (1205 Activities)

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Ltc4s Leukotriene C4 synthase (1 Activities)

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Sigmar1 Sigma opioid receptor (160 Activities)

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Npy1r Neuropeptide Y receptor type 1 (8 Activities)

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Cckar Cholecystokinin A receptor (90 Activities)

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Nos2 Nitric oxide synthase, inducible (3573 Activities)

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Mapk1 MAP kinase ERK2 (650 Activities)

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Mmp9 Matrix metalloproteinase 9 (38 Activities)

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Plasmodium falciparum (966862 Activities)

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Oryctolagus cuniculus (11301 Activities)

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Rattus norvegicus (775804 Activities)

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Trpa1 Transient receptor potential cation channel subfamily A member 1 (1003 Activities)

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Rorc Nuclear receptor ROR-gamma (89407 Activities)

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Glra2 Glycine receptor (1745 Activities)

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SARS-CoV-2 (38078 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in acetone, chloroform, and ether
• Sensitivity: Light and Moisture Sensitive
• x_refractive_index: 1.432-1.434
• x_flash_point_drop_fahrenheit: 210.2℉
• x_flash_point_drop_centigrade: 99℃
• x_boil_point_char: 188.2°C
• x_melt_point_char: -59°C(lit.)
• Molecular Weight: 76.090 g/mol
• XLogP3: -0.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 76.0524 Da
• Monoisotopic Mass: 76.0524 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 5
• Formal Charge: 0
• Complexity: 20.900
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1