Hexanoic acid, 2,6-diisocyanato-, 2-isocyanatoethyl ester
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Basic information
- CAS
69878-18-8- Standard SMILES
O=C=NCCCCC(N=C=O)C(=O)OCCN=C=O- InChIKey
GNDOBZLRZOCGAS-UHFFFAOYSA-N- Molecular formula
- C11H13N3O5
- Average molar mass
- 267.24 g/mol
- Monoisotopic mass
- 267.08552052
Names & identifiers
- Preferred name
- Hexanoic acid, 2,6-diisocyanato-, 2-isocyanatoethyl ester
- IUPAC
- 2-isocyanatoethyl 2,6-diisocyanatohexanoate
- English name
- 2,6-DIISOCYANATOHEXANOIC ACID 2-ISOCYANATOETHYL ESTER
- Molecular formula
- C11H13N3O5
- Molecular weight
- 267.24
Names & synonyms
69878-18-8Hexanoic acid, 2,6-diisocyanato-, 2-isocyanatoethyl esterEINECS 274-179-02,6-Diisocyanatohexanoic acid, 2-isocyanatoethyl esterDTXSID10887682RefChem:787283DTXCID5010269692-Isocyanatoethyl 2,6-diisocyanatohexanoateHexanoic acid,2,6-diisocyanato-, 2-isocyanatoethyl ester2,6-DIISOCYANATOHEXANOIC ACID 2-ISOCYANATOETHYL ESTERMFCD06797097SCHEMBL133255
Show more names
JACS-69878-18-8L-lysine triisocyanate2-Isocyanatoethyl 2,6-diisocyanatocaproate2,6-diisocyanato-hexanoicaci2-isocyanatoethylester2,6-DIISOCYANATOHEXANOIC ACID 2-ISOCYANATOETHYL ES2,6-Bisisocyanatohexanoic acid 2-isocyanatoethyl ester2,6-DIISOCYANATOHEXANOIC ACID 2-ISOCYANATHOETHYL ESTER2,6-Diisocyanatocaproic acid beta-isocyanatoethyl ester
GNDOBZLRZOCGAS-UHFFFAOYSA-NAKOS015855528AS-92197NS00063127H534502-Isocyanatoethyl N~2~,N~6~-bis(oxomethylidene)lysinate2,6-Diisocyanatohexanoic acid 2-isocyanathoethyl ester, 80%
Database identifiers
- CAS
69878-18-8- PubChem CID
- 112168
- DTXSID
DTXSID10887682- EC Number
- 274-179-0
- Nikkaji
- J25.583A
Properties
Computed structural propertiesFilling in
- XLogP
- 3.7
- Topological polar surface area
- 115 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 11
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 418
Physicochemical properties
- Boiling point
- 382.9 · 382.9±42.0 °C(Predicted)
- Density
- 1.21 · 1.21
- Flash point
- 216 °C · 216°C
- InChI
- InChI=1S/C11H13N3O5/c15-7-12-4-2-1-3-10(14-9-17)11(18)19-6-5-13-8-16/h10H,1-6H2
- InChIKey
- GNDOBZLRZOCGAS-UHFFFAOYSA-N
- SMILES
- C(OCCN=C=O)(=O)C(N=C=O)CCCCN=C=O
- EPA Substance Registry System
- 2 · 2-Isocyanatoethyl 2,6-diisocyanatohexanoate (69878-18-8)
- Risk Statements
- 20 · 20/22
- Safety Statements
- 23 · 23-26-36
- TSCA
- TSCA listed
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- tsca
- TSCA listed
- risk_code
- 20/22
- safety_code
- 23-26-36
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationHexanoic acid, 2,6-diisocyanato-, 2-isocyanatoethyl ester: INACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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