Basic information
- CAS
4067-16-7- Standard SMILES
NCCNCCNCCNCCNCCN- InChIKey
LSHROXHEILXKHM-UHFFFAOYSA-N- Molecular formula
- C10H28N6
- Average molar mass
- 232.37 g/mol
- Monoisotopic mass
- 232.2375449
Overview
Yellowish liquid with an odor of ammonia. (USCG, 1999)
Names & identifiers
- Preferred name
- Pentaethylenehexamine
- IUPAC
- N'-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]ethane-1,2-diamine
- English name
- PENTAETHYLENEHEXAMINE
- Molecular formula
- C10H28N6
- Molecular weight
- 232.37
Names & synonyms
PENTAETHYLENEHEXAMINE4067-16-7PEHA3,6,9,12-Tetraazatetradecane-1,14-diamine3,6,9,12-Tetraazatetradecamethylenediamine9K5VZU43LE1,4,7,10,13,16-hexaazahexadecaneDTXSID7025843PENTAENRefChem:171361DTXCID505843223-775-9
Show more names
PENTAETHYLENEHEXAMINbis(N2-(2-aminoethyl)PentaethylenehexamidePentaethylenehexaMine PENTAETHYLENEHEXAMINE, TECH.Pentaethylenehexamine mixturePentaethylenehexamine (so called)PENTAETHYLENEHEXAMINE FOR SYNTHESIS
N1,N1'-(Ethane-1,2-diyl)bis(N2-(2-aminoethyl)ethane-1,2-diamine)CCRIS 6264UNII-9K5VZU43LEEINECS 223-775-9BRN 1768042N'-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]ethane-1,2-diamineEC 223-775-94-04-00-01245 (Beilstein Handbook Reference)
Database identifiers
- CAS
4067-16-7- PubChem CID
- 19990
- DTXSID
DTXSID7025843- ChEMBL
CHEMBL65184- UNII
- 9K5VZU43LE
- EC Number
- 223-775-9
- Nikkaji
- J13.726J
Properties
Computed structural properties
- XLogP
- -3.4
- Topological polar surface area
- 100 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 13
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 108
Experimental & physicochemical properties
Density1 at 68 °F (USCG, 1999)
Solubilitygreater than or equal to 100 mg/mL at 70 °F (NTP, 1992)
Flash Pointgreater than 200 °F (NTP, 1992)
Boiling Point662 to 734 °F at 760 mmHg (USCG, 1999)
Physical Description
Yellowish liquid with an odor of ammonia. (USCG, 1999)
Liquid
Collision Cross Section160.3 Ų [M+Na]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID7025843]
Autoignition Temperature680 °F (USCG, 1999)
Physicochemical properties
- Melting point
- -35 °C · -35 °C
- Boiling point
- 380 °C · 380 °C
- Density
- 0.95 g/mL · 0.95 g/mL at 25 °C (lit.)
- vapor pressure
- 1 hPa · <1 hPa (20 °C)
- refractive index
- 20 · n20/D 1.5096(lit.)
- Flash point
- 230 °F · >230 °F
- storage temp.
- 30 °C · Store below +30°C.
- solubility
- 500 g/L · water: soluble500g/L at 20°C
- form
- Liquid
- pka
- 10.07 · 10.07±0.19(Predicted)
- color
- Clear yellow
- PH
- 11 · 11 (10g/l, H2O)
- Water Solubility
- 500 g/L · water: soluble 500g/L at20°C
- BRN
- 1768042 · 1768042
- Stability
- Stable. Incompatible with strong oxidizing agents, strong acids.
- InChI
- 1S/C10H28N6/c11-1-3-13-5-7-15-9-10-16-8-6-14-4-2-12/h13-16H,1-12H2
- InChIKey
- LSHROXHEILXKHM-UHFFFAOYSA-N
- SMILES
- N(CCNCCNCCN)CCNCCN
- CAS DataBase Reference
- 4067 · 4067-16-7(CAS DataBase Reference)
- FDA UNII
- 9 K5VZU43LE · 9K5VZU43LE
- EPA Substance Registry System
- Pentaethylenehexamine (4067-16-7)
- UNSPSC Code
- 12352116 · 12352116
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05,GHS07,GHS09
- Signal word
- Danger
- Hazard statements
- 314 · H314-H317-H410
- Precautionary statements
- 261 · P261-P272-P273-P280-P303+P361+P353-P305+P351+P338
- Hazard Codes
- C,N
- Risk Statements
- 34 · 34-43-50/53-21/22
- Safety Statements
- 26 · 26-36/37/39-45-60-61
- RIDADR
- 2735 · UN 2735 8/PG 3
- WGK Germany
- 2 · 2
- RTECS
- 2680000 · RZ2680000
- Autoignition Temperature
- 360 °C · 360 °C
- TSCA
- TSCA listed
- HazardClass
- 8 · 8
- PackingGroup
- III
- HS Code
- 29211999 · 29211999
- Storage Class
- 8 A · 8A - Combustible, corrosive hazardous materials
- Hazard Classifications
- 1 Aquatic · Aquatic Acute 1Aquatic Chronic 1Eye Dam. 1Skin Corr. 1BSkin Sens. 1
- Toxicity
- 50 orl-rat: · LD50 orl-rat: 1600 mg/kg 37ASAA 7,580,79
- Limited Quantities
- 5 L · 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Safety & regulation
GHS classification
GHS Classification
Danger
H314: Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P261, P264, P272, P273, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P333+P317, P362+P364, P363, P391, P405, and P501 (click each P-code to see the statement)
Danger
H302 (63.8%): Harmful if swallowed [Warning Acute toxicity, oral]
P260, P261, P264, P264+P265, P270, P272, P273, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P333+P317, P362+P364, P363, P391, P405, and P501 (click each P-code to see the statement)
Hazard information
Regulatory Information
Chemical: 3,6,9,12-Tetraazatetradecane-1,14-diamine
3,6,9,12-Tetraazatetradecane-1,14-diamine is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 3,6,9,12-Tetraazatetradecane-1,14-diamine are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Pentaethylenehexamine: Does not have an individual approval but may be used under an appropriate group standard
DOT LabelCorrosive
Fire HazardsSpecial Hazards of Combustion Products: Irritating vapors and toxic gases, such as amine vapors, nitrogen oxides, and carbon monoxide, may be formed when involved in fire.
Health Hazards
Contact with eyes can cause slight to moderate irritation and possible burns. May cause transient fogging of the eyes as a result of corneal edema, which is reversible. May cause moderate skin irritation or allergic skin reaction with symptoms of redness, itching, swelling, or rash. Vapors may irritate the eyes, nose, throat, and respiratory tract. May cause coughing, headache, nausea and vomiting. If swallowed, may cause nausea, vomiting and abdominal pain. May cause burns of the mouth, throat, esophagus, and stomach. (USCG, 1999)
Reactive GroupAmines, Phosphines, and Pyridines
Reactivity Profile
PENTAETHYLENEHEXAMINE neutralizes acids in exothermic reactions to form salts plus water. May be incompatible with isocyanates, halogenated organics, peroxides, phenols (acidic), epoxides, anhydrides, and acid halides. Flammable gaseous hydrogen may be generated in combination with strong reducing agents, such as hydrides.
Air and Water ReactionsWater soluble.
Hazard Classes and Categories
Acute Tox. 4 (63.8%)
Skin corrosion - category 1B
Acute toxicity (Oral) - Category 4
Skin Corr. 1B
Safety & protection
Fire FightingFire Extinguishing Agents Not to Be Used: Do not use water.
First Aid
EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.
Nonfire Spill Response
SMALL SPILLS AND LEAKAGE: If you spill this chemical, use absorbent paper to pick up all liquid spill material. Seal the absorbent paper and any clothing which may have been contaminated in a vapor-tight plastic bag for eventual disposal. Wash contaminated surfaces with a strong soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.
Isolation and EvacuationExcerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]:
Personal Protective Equipment (PPE)Wear chemical protective gloves. Wear full face shield or chemical safety goggles. Use approved respirator to protect against vapors. (USCG, 1999)
Safety data
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- RZ2680000
- ridadr
- UN 2735 8/PG 3
- hs_code
- 29211999
- Toxicity
- LD50 orl-rat: 1600 mg/kg 37ASAA 7,580,79
- risk_code
- 34-43-50/53-21/22
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07,GHS09
- hazard_code
- C,N
- safety_code
- 26-36/37/39-45-60-61
- hazard_class
- 8
- Storage Class
- 8A - Combustible, corrosive hazardous materials
- packing_group
- III
- Hazard statements
- H314-H317-H410
- Limited Quantities
- 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- Hazard Classifications
- Aquatic Acute 1Aquatic Chronic 1Eye Dam. 1Skin Corr. 1BSkin Sens. 1
- Autoignition Temperature
- 360 °C
- Precautionary statements
- P261-P272-P273-P280-P303+P361+P353-P305+P351+P338
Chemistry & industry
Uses & manufacturing
U.S. Production2023: 2,500,000 - <4,000,000 lb
Industry UsesFuel agents
General Manufacturing Information
Asphalt Paving, Roofing, and Coating Materials Manufacturing
3,6,9,12-Tetraazatetradecane-1,14-diamine: ACTIVE
Applications
Uses5.Pentaethylenehexamine has been used in the preparation of:polyisobutylene succinimide (PIBSI) dispersants, used as engine oil-additivespoly(glycidyl methacrylate) (P(GMA)) homopolymerspoly(amidoamine)s
General DescriptionYellowish liquid with an odor of ammonia.
Suppliers100 total
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Related reactions
5 records
Compound notes
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