Results for:
PubChem ID: 13192

1,6-diisocyanatohexane

Mass-Spectra

Compound Details

Synonymous names
1,6-Diisocyanatohexane
HEXAMETHYLENE DIISOCYANATE
822-06-0
1,6-Hexamethylene diisocyanate
Hexane 1,6-diisocyanate
Hexane, 1,6-diisocyanato-
1,6-Hexylene diisocyanate
Hexamethylene-1,6-diisocyanate
hexamethylenediisocyanate
1,6-Hexanediol diisocyanate
Isocyanic acid, hexamethylene ester
TL 78
HDI
Szesciometylenodwuizocyjanian
Metyleno-bis-fenyloizocyjanian
NSC 11687
CHEBI:53578
Hexamethylene diisocyanate, 1,6-
Isocyanic acid, diester with 1,6-hexanediol
1,6-diisocyanato-hexane
MFCD00002047
0I70A3I1UF
Hexamethylene 1,6-diisocyanate
DTXSID4024143
NSC-11687
Hexamethylene-1,6-diisocyanate [Diisocyanates]
DTXCID004143
1,6-hexane diisocyanate
53895-37-7
CAS-822-06-0
Hexamethylendiisokyanat [Czech]
Hexamethylendiisokyanat
HSDB 6134
EINECS 212-485-8
UN2281
hexamethylene di-isocyanate
HEXAMETHYLENE-1,6-DIISOCYANATE (DIISOCYANATES)
Szesciometylenodwuizocyjanian [Polish]
Metyleno-bis-fenyloizocyjanian [Polish]
BRN 0956709
UNII-0I70A3I1UF
AI3-28285
CCRIS 8431
Desmodur H
Hexane,6-diisocyanato-
1,6-diisocyanato hexane
WLN: OCN6NCO
Epitope ID:115018
EC 212-485-8
Isocyanic acid,6-hexanediol
SCHEMBL15038
1,6-diisocyanatohexamethylene
OCN-(CH2)6-NCO
1,6-hexamethylene-diisocyanate
1,6-Diisocyanatohexane, 98%
GTPL6291
1,6-hexamethylene di-isocyanate
CHEMBL1896533
HEXANE,1,6-DIISOCYANATE
NSC11687
Tox21_202206
Tox21_300161
STL301890
AKOS000120355
MCULE-6968884658
HEXAMETHYLENE DIISOCYANATE [HSDB]
NCGC00164175-01
NCGC00164175-02
NCGC00164175-03
NCGC00254122-01
NCGC00259755-01
PD051392
S 90
S-90
DB-225988
H0324
NS00008899
1,6-HEXAMETHYLENE DIISOCYANATE [INCI]
EN300-20358
Hexamethylene diisocyanate [UN2281] [Poison]
A840272
Q418197
Hexamethylene diisocyanate, purum, >=98.0% (GC)
W-104184
Hexamethylene diisocyanate, puriss., >=99.0% (GC)
InChI=1/C8H12N2O2/c11-7-9-5-3-1-2-4-6-10-8-12/h1-6H
Microorganism:

Yes

IUPAC name1,6-diisocyanatohexane
SMILESC(CCCN=C=O)CCN=C=O
InchiInChI=1S/C8H12N2O2/c11-7-9-5-3-1-2-4-6-10-8-12/h1-6H2
FormulaC8H12N2O2
PubChem ID13192
Molweight168.19
LogP3.2
Atoms12
Bonds7
H-bond Acceptor4
H-bond Donor0
Chemical Classificationisocyanates nitrogen compounds
CHEBI-ID53578

mVOC Specific Details

Boiling Point
DegreeReference
213 °C peer reviewed
Volatilization
Hexamethylene diisocyanate reacts readily with water to form amines and polyureas(1-3); therefore, volatilization of monomeric hexamethylene diisocyanate from water and moist soil surfaces is not expected to be an important environmental fate process(SRC). Hexamethylene diisocyanate is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 0.05 mm Hg at 25 deg C(4).
Literature: (1) Hulse PM; An Evaluation of HDI in Polyurethane Spray Paint Aerosols. NTIS# AD-A151 606 (1984) (2) USEPA; Health Hazard Profile on 4,4'-Methylenediphenyl Isocyanate. USEPA Contract No. 68-03-3112 Cincinnati OH: USEPA, ECAO (1984) (3) Ulrich H; Kirk-Othmer Encyclopedia of Chemical Technology. (1999-2012). New York, NY: John Wiley & Sons; Urethane Polymers. Online Posting Date: 16 June 2006. (4) NIOSH. NIOSH Pocket Guide to Chemical Hazards. Department of Health & Human Services, Centers for Disease Prevention & Control. National Institute for Occupational Safety & Health. DHHS (NIOSH) Publication No. 2010-168 (2010). Available from, as of Feb 29, 2012: http://www.cdc.gov/niosh/npg/
Soil Adsorption
Hexamethylene diisocyanate reacts readily with water to form amines and polyureas(1-3); therefore, adsorption of monomeric hexamethylene diisocyanate in soil is not expected to be an important environmental fate process(SRC).
Literature: (1) Hulse PM; An Evaluation of HDI in Polyurethane Spray Paint Aerosols. NTIS# AD-A151 606 (1984) (2) USEPA; Health Hazard Profile on 4,4'-Methylenediphenyl Isocyanate. USEPA Contract No. 68-03-3112 Cincinnati OH: USEPA, ECAO (1984) (3) Ulrich H; Kirk-Othmer Encyclopedia of Chemical Technology. (1999-2012). New York, NY: John Wiley & Sons; Urethane Polymers. Online Posting Date: 16 June 2006
Vapor Pressure
PressureReference
0.05 mm Hg at 25 deg C (77 deg F)NIOSH. NIOSH Pocket Guide to Chemical Hazards. Department of Health & Human Services, Centers for Disease Prevention & Control. National Institute for Occupational Safety & Health. DHHS (NIOSH) Publication No. 2010-168 (2010). Available from, as of Feb 21, 2012: http://www.cdc.gov/niosh/npg/

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaSaccharomyces CerevisiaeNANAHarris et al. 2021
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaSaccharomyces Cerevisiaemalt extract brothHS-SPME with GC-MSno