(3,3,4,4-~2~H_4_)Hexane-1,6-diamine
Basic information
- CAS
115797-53-0- Standard SMILES
[2H]C([2H])(CCN)C([2H])([2H])CCN- InChIKey
NAQMVNRVTILPCV-LNLMKGTHSA-N- Molecular formula
- C6H16N2
- Average molar mass
- 120.23 g/mol
- Monoisotopic mass
- 120.1564555
Names & identifiers
- Preferred name
- (3,3,4,4-~2~H_4_)Hexane-1,6-diamine
- IUPAC
- 3,3,4,4-tetradeuteriohexane-1,6-diamine
- English name
- 1,6-Diamino(hexane-3,3,4,4-d4)
- Molecular formula
- C6H12D4N2
- Molecular weight
- 120.23
Names & synonyms
115797-53-0DTXSID40584354(3,3,4,4-~2~H_4_)Hexane-1,6-diamineRefChem:207307DTXCID905351193,3,4,4-tetradeuteriohexane-1,6-diamine1,6-Diaminohexane-3,3,4,4-d41,6-Diaminohexane-3,3,4,4-d4, 98 atom % D1,6-HEXANE-3,3,4,4-D4-DIAMINE1,6-Diamino(hexane-3,3,4,4-d4)HEXAMETHYLENE-3,3,4,4-D4-DIAMINE1,6-Hexane-3,3,4,4-d4-diamine, Hexamethylene-3,3,4,4-d4-diamine
Database identifiers
- CAS
115797-53-0- PubChem CID
- 16217384
- DTXSID
DTXSID40584354- EC Number
- 693-519-2
Properties
Computed structural properties
- XLogP
- -0.2
- Topological polar surface area
- 52 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 31.5
Physicochemical properties
- Melting point
- 42 · 42-45 °C(lit.)
- Boiling point
- 204 · 204-205 °C(lit.)
- Flash point
- 80 °C · 80 °C
- form
- solid
- InChI
- 1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2/i1D2,2D2
- InChIKey
- NAQMVNRVTILPCV-LNLMKGTHSA-N
- SMILES
- [2H]C([2H])(CCN)C([2H])([2H])CCN
- UNSPSC Code
- 12352202 · 12352202
- Symbol(GHS)
- 7 · GHS07,GHS05
- Signal word
- Danger
- Hazard statements
- 302 · H302-H335-H314-H312
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501-P280-P302+P352-P312-P322-P363-P501-P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501
- target organs
- Respiratory system
- Hazard Codes
- C
- Risk Statements
- 21 · 21/22-34-37
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P330, P362+P364, P363, P403+P233, 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. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- 1
- ridadr
- UN 2280 8/PG 3
- risk_code
- 21/22-34-37
- Signal word
- Danger
- Symbol(GHS)
- GHS07,GHS05
- hazard_code
- C
- safety_code
- 22-26-36/37/39-45
- Storage Class
- 8A - Combustible corrosive hazardous materials
- target organs
- Respiratory system
- Hazard statements
- H302-H335-H314-H312
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 OralEye Dam. 1Skin Corr. 1BSTOT SE 3
- Precautionary statements
- P264-P270-P301+P312-P330-P501-P280-P302+P352-P312-P322-P363-P501-P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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