HomeMCPWorkbenchSkills
HomeWorkbenchNotificationsMe
llms.txt · MCP GuidePrivacy Policy · Terms of Service · Supportv1.8.0
  1. Home
  2. /Compound

1,3-Propanediamine

HCID 428
New noteNew reactionRequest quotes
Print preview
Basic informationOverviewNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes
Substructure searchFind similar structures

Basic information

CAS
109-76-2
Standard SMILES
NCCCN
InChIKey
XFNJVJPLKCPIBV-UHFFFAOYSA-N
Molecular formula
C3H10N2
Average molar mass
74.13 g/mol
Monoisotopic mass
74.08439833

Overview

1,3-diaminopropane is a water-white mobile liquid with an odor of amine. (NTP, 1992)

Names & identifiers

Preferred name
1,3-Propanediamine
IUPAC
propane-1,3-diamine
English name
1,3-Diaminopropane
Molecular formula
C3H10N2
Molecular weight
74.12

Names & synonyms

1,3-diaminopropane1,3-Propanediamine109-76-2Trimethylenediamine1,3-Propylenediamine3-Aminopropylaminealpha,omega-Propanediamine1,3-diaminepropaneCB3ISL56KGNSC-8154DTXSID1021906CHEBI:15725
Show more names
H2N(CH2)3NH213DAP3-Propanediamine1,3-DiaMinopropane, 99% 1LTFENTAMINE PDAAKOS BBS-000042811,3 Diaminopropan
RefChem:72575DTXCID301906203-702-7611-082-8Propane-1,3-diamine1,3-diaminopropanaminopropylamineMFCD00008228

Database identifiers

CAS
109-76-2、54018-94-9
PubChem CID
428
DTXSID
DTXSID1021906
ChEMBL
CHEMBL174324
ChEBI
CHEBI:15725
UNII
CB3ISL56KG
EC Number
203-702-7、611-082-8
Nikkaji
J1.969K

Properties

Computed structural properties

XLogP
-1.4
Topological polar surface area
52 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
2
Rotatable bonds
2
Heavy atoms
5
Formal charge
0
Complexity
12.4

Experimental & physicochemical properties

Chemical ClassesNitrogen Compounds -> Amines, Aliphatic
SpringerMaterials Properties15N nuclear magnetic resonance spectrum
LogP · 2 items

-1.43

-1.43

Density · 2 items

0.881 at 68 °F (NTP, 1992) - Less dense than water; will float

0.8881 @25 °C

SolubilitySoluble (NTP, 1992)
Flash Point75 °F (NTP, 1992)
Boiling Point · 2 items

275.9 °F at 738 mmHg (NTP, 1992)

139.80 °C. @ 760.00 mm Hg

Melting Point · 3 items

10 °F (NTP, 1992)

-12 °C

-12 °C

Vapor Density2.5 (NTP, 1992) - Heavier than air; will sink (Relative to Air)
Vapor Pressure

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 · 6 items

Danger

H226 (99.6%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P260, P261, P262, P264, P264+P265, P270, P271, P272, P280, P284, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P321, P330, P333+P317, P342+P316, P361+P364, P362+P364, P363, P370+P378, P403, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 251 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Danger

H225: Highly Flammable liquid and vapor [Danger Flammable liquids]

Hazard information

Regulatory Information · 4 items

Chemical: 1,3-Propanediamine

1,3-Propanediamine is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,3-Propanediamine 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)

REACH registered substance: Trimethylenediamine (EC: 203-702-7)

1,3-Diaminopropane: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
DOT LabelCorrosive Flammable Liquid
Fire HazardsThis compound is a flammable liquid. (NTP, 1992)
Health HazardsACUTE/CHRONIC HAZARDS: This compound is a strong irritant to eyes and skin: corrosive HAZARDOUS DECOMPOSITION PRODUCTS. (NTP, 1992)

Chemistry & industry

Pharmacology

Cellular LocationsCytoplasm
Metabolite Pathwaysbeta-Alanine metabolism

Uses & manufacturing

UsesUsed as an organic intermediate; [NTP]
U.S. Production2023: <50,000 lb
Industry UsesIntermediate
General Manufacturing Information · 2 items

All Other Basic Organic Chemical Manufacturing

1,3-Propanediamine: ACTIVE

Applications · 2 items

Uses1,3-Diaminopropane is commonly used in the preparation of cholinesterase inhibitors and thrombosis inhibitors. It is also used as a polymer cross linkage agent, polyurethane extender and spray coatings. It is involved in the preparation of agrochemicals and pharmaceutical intermediates. Further, it acts as a building block in the synthesis of heterocyclic compounds, which finds application in textile finishing. In addition to this, it is used as a ligand and form coordination complexes. 1,3-Diaminopropane is also utilized for the production of a chelating agent used in the photo industry and for anticorrosion agents.

General DescriptionWater-white mobile liquid with an odor of amine.

Upstream & downstream products

Upstream raw materials

Ethanol solution1,2-Dibromopropane

Related reactions

458 records
New reaction record
HRID 2162 reaction equation
HRID 2162As reactantuspto-grants-1998_03
HRID 5555 reaction equation
HRID 5555As reactantuspto-grants-1993_09
HRID 10452 reaction equation
HRID 10452As reactantuspto-grants-2006_08
HRID 10595 reaction equation
HRID 10595As reactantuspto-grants-2006_08
HRID 12987 reaction equation
HRID 12987As reactantuspto-grants-2010_06
HRID 20778 reaction equation
HRID 20778As reactantuspto-grants-2010_06
HRID 22220 reaction equation
HRID 22220As reactantuspto-grants-1995_06
HRID 22228 reaction equation
HRID 22228As reactantuspto-grants-1995_06
Page 1 of 58

Compound notes

Loading…

On this pageBasic informationOverviewNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes
More actions
New noteNew reactionRequest quotes
11.5 [mmHg]
Food Contact SubstancesFCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR
Physical Description · 4 items

1,3-diaminopropane is a water-white mobile liquid with an odor of amine. (NTP, 1992)

Liquid

Colorless to yellow liquid with an amine odor; [CHEMINFO (MSDS)] Colorless liquid with an odor of amines; [CAMEO]

Liquid

Physicochemical properties

Melting point
-12 °C · -12 °C
Boiling point
140 °C · 140 °C(lit.)
Density
0.888 g/mL · 0.888 g/mL at 25 °C(lit.)
vapor pressure
8 mm · <8 mm Hg ( 20 °C)
refractive index
20 · n20/D 1.458(lit.)
Flash point
120 °F · 120 °F
storage temp.
30 °C · Store below +30°C.
solubility
DMSO (Slightly), Methanol (Slightly)
pka
10.94 · 10.94(at 10℃)
form
Liquid
color
Clear
PH
12 · >12 (100g/l, H2O, 20℃)
explosive limit
2.8 · 2.8-15.2%(V)
Water Solubility
SOLUBLE
Sensitive
Air Sensitive
BRN
605277 · 605277
Dielectric constant
9.6 · 9.6(Ambient)
Stability
Stable. Hygroscopic. Flammable - readily forms explosive mixtures with air. Incompatible with acid anhydrides, acid chlorides, acids, strong oxidizing agents.
InChI
1S/C3H10N2/c4-2-1-3-5/h1-5H2
InChIKey
XFNJVJPLKCPIBV-UHFFFAOYSA-N
SMILES
NCCCN
LogP
-1.05 at · -1.05 at 25℃
CAS DataBase Reference
109 · 109-76-2(CAS DataBase Reference)
Indirect Additives used in Food Contact Substances
TRIMETHYLENEDIAMINE
FDA 21 CFR
176.18 · 176.180; 177.1200
EWG's Food Scores
1 · 1
FDA UNII
3 ISL56KG · CB3ISL56KG
NIST Chemistry Reference
1 · 1,3-Propanediamine(109-76-2)
EPA Substance Registry System
1 · 1,3-Diaminopropane (109-76-2)
UNSPSC Code
12352116 · 12352116
NACRES
22 · NA.22
Symbol(GHS)
2 · GHS02,GHS05,GHS06,GHS08
Signal word
Danger
Hazard statements
310 · H310-H301-H314-H402-H226
Precautionary statements
501 · P501-P273-P270-P262-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P361+P364-P303+P361+P353-P301+P330+P331-P301+P310+P330-P304+P340+P310-P305+P351+P338+P310-P403+P235-P405
PPE
Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
Hazard Codes
T,C
Risk Statements
10 · 10-22-24-35
Safety Statements
26 · 26-36/37/39-45-25-16
RIDADR
2922 · UN 2922 8/PG 2
WGK Germany
2 · 2
RTECS
6825000 · TX6825000
F
34 · 34
Autoignition Temperature
662 °F · 662 °F
TSCA
TSCA listed
HazardClass
3 · 3
PackingGroup
III
HS Code
29212900 · 29212900
Storage Class
3 · 3 - Flammable liquids
Hazard Classifications
2 DermalAcute · Acute Tox. 2 DermalAcute Tox. 4 OralEye Dam. 1Flam. Liq. 3Met. Corr. 1Resp. Sens. 1BSkin Corr. 1BSkin Sens. 1B
Toxicity
50 orally · LD50 orally in Rabbit: 700 mg/kg LD50 dermal Rabbit 200 mg/kg
REACH Registrations
Active
Limited Quantities
1 L · 1.0 L (0.3 gallons) (liquid) or 1 Kg (2.2 lbs) (solid)
Excepted Quantities
Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
Hazards Summary · 1 item

Corrosive to skin; [Quick CPC] Highly irritating or corrosive to skin and eyes; [NTP] Causes burns; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; Harmful by ingestion; Toxic by skin absorption; [Alfa Aesar MSDS]

Reactive GroupAmines, Phosphines, and Pyridines
Reactivity AlertsHighly Flammable
Reactivity Profile1,3-DIAMINOPROPANE is heat sensitive. This compound may react with oxidizing agents. (NTP, 1992)
Air and Water ReactionsHighly flammable. Water soluble.
Hazard Classes and Categories · 2 items

Flam. Liq. 3 (99.6%)

Flammable liquids - Category 2

Safety & protection

Fire Fighting · 1 item

This compound is not very flammable but any fire involving this compound may produce dangerous vapors. You should evacuate the area. All firefighters should wear full-body protective clothing and use self-contained breathing apparatuses. You should extinguish any fires involving this chemical with a dry chemical, carbon dioxide, foam, or halon extinguisher. (NTP, 1992)

First Aid · 1 item

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 · 1 item

SMALL SPILLS AND LEAKAGE: If you should spill this chemical, use absorbent paper to pick up all liquid spill material. Seal the absorbent paper, as well as any of your clothing which may be contaminated, in a vapor-tight plastic bag for eventual disposal. Wash any surfaces you may have contaminated with a 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 132 [Flammable Liquids - Corrosive]:
Protective Action Criteria (PAC) · 3 items

0.93 [mg/m3]

10 [mg/m3]

62 [mg/m3]

Personal Protective Equipment (PPE)MINIMUM PROTECTIVE CLOTHING: If Tyvek-type disposable protective clothing is not worn during handling of this chemical, wear disposable Tyvek-type sleeves taped to your gloves.

Toxicology

Adverse EffectsDermatotoxin - Skin burns.

Safety data

F
34
PPE
Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
wgk
2
tsca
TSCA listed
rtecs
TX6825000
ridadr
UN 2922 8/PG 2
hs_code
29212900
Toxicity
LD50 orally in Rabbit: 700 mg/kg LD50 dermal Rabbit 200 mg/kg
risk_code
10-22-24-35
Signal word
Danger
Symbol(GHS)
GHS02,GHS05,GHS06,GHS08
hazard_code
T,C
safety_code
26-36/37/39-45-25-16
hazard_class
3
Storage Class
3 - Flammable liquids
packing_group
III
Hazard statements
H310-H301-H314-H402-H226
Limited Quantities
1.0 L (0.3 gallons) (liquid) or 1 Kg (2.2 lbs) (solid)
Excepted Quantities
Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
REACH Registrations
Active
Hazard Classifications
Acute Tox. 2 DermalAcute Tox. 4 OralEye Dam. 1Flam. Liq. 3Met. Corr. 1Resp. Sens. 1BSkin Corr. 1BSkin Sens. 1B
Autoignition Temperature
662 °F
Precautionary statements
P501-P273-P270-P262-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P361+P364-P303+P361+P353-P301+P330+P331-P301+P310+P330-P304+P340+P310-P305+P351+P338+P310-P403+P235-P405
1,3-Propanedicarboxamide
N-Carbobenzoxy-1,3-diaminopropane hydrochloride
1,3-Dibromopropane
1,3-Propanediol
3-Aminopropionitrile
1,3-Dichloropropane

Downstream products

CinmethylinN-Boc-EthylenediamineCocoamidopropyl betainedihydroxyethyl p-octadecyl phenylsulfonyl amino propyl ammoium propylsulfonateHomopiperazineN-Boc-1,3-propanediaminePropanenitrile, 3-[(3-aminopropyl)amino]-2,3,4,5-Tetrahydro-1H-benzo[b][1,4]diazepineN,N'-Bis(3-aminopropyl)-1,3-propanediamine2-(3,4-Dimethylphenyl)pyridine
Additional notes · 1 item

DefinitionChEBI: 1,3-Diaminopropane is an alkane-alpha,omega-diamine comprising a propane skeleton with amino substituents at positions 1 and 3. It has a role as a reagent, a human metabolite and a mouse metabolite. It is a conjugate base of a trimethylenediaminium.