CAS 3385-21-5 1,3-Cyclohexanediamine (HCID 18814)

Substructure search Find similar structures

Basic information

CAS: 3385-21-5
Standard SMILES: NC1CCCC(N)C1
InChIKey: GEQHKFFSPGPGLN-UHFFFAOYSA-N
Molecular formula: C6H14N2
Average molar mass: 114.19 g/mol
Monoisotopic mass: 114.11569845

Overview

See also: 1,3-Diaminocyclohexane, trans- (annotation moved to).

Names & identifiers

Preferred name: 1,3-Cyclohexanediamine
IUPAC: cyclohexane-1,3-diamine
English name: 1,3-Diaminocyclohexane
Molecular formula: C6H14N2
Molecular weight: 114.19

Names & synonyms

3385-21-51,3-CYCLOHEXANEDIAMINE1,3-DiaminocyclohexaneCyclohex-1,3-ylenediamineCCRIS 6679EINECS 222-194-8DTXSID10863163TL4XC50613HMPD Technical1,3diaminocyclohexaneCyclohex1,3ylenediamineJ23.475C

Show more names

,3-Diaminocyclohexane1,3-Cyclohexanediamine (3-ammoniocyclohexyl)ammonium1,3-CyclohexanediaMine, 95%, 95%3-Cyclohexanediaminecis/transmixt1,3-Cyclohexylenediamine（1,3-DCH）

RefChem:414169Hydrogenated mPhenylenediamineDTXCID50811825222-194-8cyclohexane-1,3-diamineMFCD0005956326883-70-5UNII-TL4XC50613

Database identifiers

CAS: 3385-21-5
PubChem CID: 18814
DTXSID: DTXSID10863163
EC Number: 222-194-8
Nikkaji: J23.475C

Properties

Computed structural properties

XLogP: -0.3
Topological polar surface area: 52 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 8
Formal charge: 0
Complexity: 64.9

Experimental & physicochemical properties

Chemical ClassesNitrogen Compounds -> Amines, Cyclic

Physical DescriptionColorless liquid with an ammoniacal odor; [DuPont MSDS]

Physicochemical properties

Boiling point: 194 °C · 194°C(lit.)
Density: 0.95 · 0.95
refractive index: 1.49 · 1.49
storage temp.: 2 · 2-8°C, protect from light
pka: 10.7 · 10.70±0.70(Predicted)
form: Liquid
color: Clear pale yellow
Specific Gravity: 0.95 · 0.95
InChI: InChI=1S/C6H14N2/c7-5-2-1-3-6(8)4-5/h5-6H,1-4,7-8H2
InChIKey: GEQHKFFSPGPGLN-UHFFFAOYSA-N
SMILES: C1(N)CCCC(N)C1
EWG's Food Scores: 1 · 1

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P321, P330, P337+P317, P362+P364, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazards SummaryCauses convulsions in oral lethal-dose studies of rats and mice; [RTECS] Causes burns; Inhalation may cause nose and throat irritation; [DuPont MSDS] See Cyclohexylamine.

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Toxicology

Adverse EffectsNeurotoxin - Other CNS neurotoxin

Toxicity DataLCLo (rat) = 2,900 mg/m3/4hr

Safety data

wgk: 3
tsca: TSCA listed
rtecs: GU8750000
ridadr: 2735
hs_code: 29213000
risk_code: 34-20/21/22-36-22
Signal word: Danger
Symbol(GHS): GHS05,GHS07
hazard_code: C,Xn

Chemistry & industry

Uses & manufacturing

General Manufacturing Information1,3-Cyclohexanediamine: ACTIVE

Applications · 1 item

Uses1,3-Cyclohexanediamine is widely used in plastics and dye production (primarily as a rubber compounding agent and epoxy resin curing agent in plastics; and as an important intermediate in the production of azo dyes and sulfur dyes in dyes). In recent years, with the increasing demand for high-temperature resistant materials, the demand for 1,3-cyclohexanediamine has also increased, and it occupies an important position in industrial production.