CAS 111-33-1 N,N'-Dimethyl-1,3-propanediamine (HCID 66978)

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Basic information

CAS: 111-33-1
Standard SMILES: CNCCCNC
InChIKey: UQUPIHHYKUEXQD-UHFFFAOYSA-N
Molecular formula: C5H14N2
Average molar mass: 102.18 g/mol
Monoisotopic mass: 102.11569845

Overview

structure in first source

Names & identifiers

Preferred name: N,N'-Dimethyl-1,3-propanediamine
IUPAC: N,N'-dimethylpropane-1,3-diamine
English name: N,N'-Dimethyl-1,3-propanediamine
Molecular formula: C5H14N2
Molecular weight: 102.18

Names & synonyms

111-33-1N,N'-Dimethyl-1,3-propanediamineN,N'-Dimethylpropane-1,3-diamine1,3-Propanediamine, N,N'-dimethyl-1,3-Propanediamine, N1,N3-dimethyl-DTXSID8059398RefChem:821922DTXCID3033193203-859-1N1,N3-Dimethylpropane-1,3-diamine1,3-Bis(methylamino)propanemethyl[3-(methylamino)propyl]amine

Show more names

N,N-Dimethyl-1,3-propane-1,3-propanediamineN,N'-Dimethyl-1,3-prN,N'-Dimethyl-1,3-PropanediamiN,N'-Dimethyl?L3-propanediamineN,N'-dimethyl-1,3-propyldiamineN,N'-DIMETHYLTRIMETHYLENEDIAMINE

n,n'-dimethyl-1,3-propylenediamineN1,N3-Dimethyl-1,3-propanediamine2,6-DiazaheptaneMFCD00008292CY959B4RZ2N,N'-dimethyl-1,3-propan diamineD3811D90229

Database identifiers

CAS: 111-33-1
PubChem CID: 66978

Properties

Computed structural properties

XLogP: -0.3
Topological polar surface area: 24.1 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 4
Heavy atoms: 7
Formal charge: 0
Complexity: 25.3

Physicochemical properties

Melting point: -78.72 °C · -78.72°C
Boiling point: 145 °C · 145 °C(lit.)
Density: 0.817 g/mL · 0.817 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.438(lit.)
Flash point: 69 °F · 69 °F
storage temp.: -20 °C · Storage temp. -20°C
pka: 10.86 · 10.86±0.10(Predicted)
form: Liquid
color: Clear colorless
Water Solubility: 1 e+006 · Fully miscible in water, 1e+006 mg/L @ 25°C (est).
BRN: 773668 · 773668
InChI: InChI=1S/C5H14N2/c1-6-4-3-5-7-2/h6-7H,3-5H2,1-2H3
InChIKey: UQUPIHHYKUEXQD-UHFFFAOYSA-N
SMILES: C(NC)CCNC
LogP: -0.122 · -0.122 (est)
CAS DataBase Reference: 111 · 111-33-1(CAS DataBase Reference)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H225 (98.7%): Highly Flammable liquid and vapor [Danger Flammable liquids]

P210, P233, P240, P241, P242, P243, P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P321, P363, P370+P378, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 157 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.