Propoctamine
Basic information
- CAS
3687-16-9- Standard SMILES
CCCCC(CC)CNCC(C)(N)CNCC(CC)CCCC- InChIKey
STNVDPRWLDHKCY-UHFFFAOYSA-N- Molecular formula
- C20H45N3
- Average molar mass
- 327.6 g/mol
- Monoisotopic mass
- 327.36134845
Overview
for treatment of leptospiruria; structure
Names & identifiers
- Preferred name
- Propoctamine
- IUPAC
- 1-N,3-N-bis(2-ethylhexyl)-2-methylpropane-1,2,3-triamine
- English name
- propoctamine
- Molecular formula
- C20H45N3
- Molecular weight
- 327.59
Names & synonyms
Propoctamine3687-16-9ES8LGA4CLQ1,2,3-Propanetriamine, N1,N3-bis(2-ethylhexyl)-2-methyl-N(1),N(3)-Bis(2-ethylhexyl)-2-methyl-1,2,3-propanetriamine2-methyl-N',N(3)-bis(2-ethylhexyl)-1,2,3-propanetriamineRefChem:176446N1,N3-Bis(2-ethylhexyl)-2-methyl-1,2,3-propanetriamine1-N,3-N-bis(2-ethylhexyl)-2-methylpropane-1,2,3-triaminen1,n3-bis(2-ethylhexyl)-2-methylpropane-1,2,3-triamineHexetidine EP Impurity BN1,N3-Bis(2-ethylhexyl)-2-methyl-1,2,3-propanetriamine; N1,N3-Bis(ss-ethylhexyl)-2-methyl-1,2,3-propanetriamine; Propoctamine; N1,N3-Bis(2-ethylhexyl)-2-methylpropane-1,2,3-triamine; Hexetidine Imp. B (EP)
Show more names
Propoctamine (Hexetidinum EP Impurity B)Hexetidine Impurity 2 (Hexetidine EP Impurity B)N,N''-Bis(2-ethylhexyl)-2-methyl-1,2,3-propanetriamine
2-Methyl-N(sup 1),N(sup 3)-bis(2-ethylhexyl)-1,2,3-propanetriamineDTXSID909580661,2,3-Propanetriamine, N(sup 1),N(sup 3)-bis(2-ethylhexyl)-2-methyl-AKOS000278385FP178374HEXETIDINE IMPURITY B [EP IMPURITY]N~1~,N~3~-Bis(2-ethylhexyl)-2-methylpropane-1,2,3-triamine
Database identifiers
- CAS
3687-16-9- PubChem CID
- 107147
- DTXSID
DTXSID90958066- UNII
- ES8LGA4CLQ
- EC Number
- 803-754-6
- Nikkaji
- J53.880I
Properties
Computed structural properties
- XLogP
- 4.9
- Topological polar surface area
- 50.1 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 16
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 233
Physicochemical properties
- Boiling point
- 410.8 · 410.8±13.0 °C(Predicted)
- Density
- 0.86 · 0.860±0.06 g/cm3(Predicted)
- storage temp.
- Refrigerator, under inert atmosphere
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- Oil
- pka
- 10.01 · 10.01±0.39(Predicted)
- color
- Colourless
- Symbol(GHS)
- 5 · GHS05
- Signal word
- Danger
- Hazard statements
- 314 · H314
- Precautionary statements
- 260 · P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H314 (97.4%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Corr. 1B (97.4%)
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- Hazard statements
- H314
- Precautionary statements
- P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501
Chemistry & industry
Applications
UsesN1,N3-Bis(2-ethylhexyl)-2-methyl-1,2,3-propanetriamine is a hydrolysis product usually found in preparations of the antimicrobial drug hexetidine.
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Related reactions
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Compound notes
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