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4-(Aminomethyl)octane-1,8-diamine

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Name

4-(Aminomethyl)octane-1,8-diamine

EINECS 216-392-3
CAS No. 1572-55-0 Density 0.919 g/cm3
PSA 78.06000 LogP 2.53010
Solubility N/A Melting Point N/A
Formula C9H23N3 Boiling Point 330.227 °C at 760 mmHg
Molecular Weight 173.302 Flash Point 167.213 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 1572-55-0 (4-(aminomethyl)octane-1,8-diamine) Hazard Symbols N/A
Synonyms

1,3,6-Tri(aminomethyl)hexane;1,8-Diamino-4-aminomethyloctane;4-(Aminomethyl)-1,8-octanediamine;Triaminononane;

 

4-(Aminomethyl)octane-1,8-diamine Specification

The 4-(Aminomethyl)octane-1,8-diamine, with the CAS registry number 1572-55-0, is also known as 1,8-Diamino-4-aminomethyloctane. Its EINECS number is 216-392-3. This chemical's molecular formula is C9H23N3 and molecular weight is 173.30. What's more, its systematic name is 4-(Aminomethyl)-1,8-octanediamine.

Physical properties of 4-(Aminomethyl)octane-1,8-diamine are: (1)ACD/LogP: 0.07; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -5.03; (4)ACD/LogD (pH 7.4): -5.01; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 3; (10)#H bond donors: 6; (11)#Freely Rotating Bonds: 11; (12)Polar Surface Area: 78.06 Å2; (13)Index of Refraction: 1.488; (14)Molar Refractivity: 54.309 cm3; (15)Molar Volume: 188.505 cm3; (16)Polarizability: 21.53×10-24cm3; (17)Surface Tension: 40.2 dyne/cm; (18)Density: 0.919 g/cm3; (19)Flash Point: 167.213 °C; (20)Enthalpy of Vaporization: 57.278 kJ/mol; (21)Boiling Point: 330.227 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: NCCCC(CCCCN)CN
(2)Std. InChI: InChI=1S/C9H23N3/c10-6-2-1-4-9(8-12)5-3-7-11/h9H,1-8,10-12H2
(3)Std. InChIKey: HMJBXEZHJUYJQY-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rabbit LD50 skin 480mg/kg (480mg/kg) LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BLOOD: HEMORRHAGE
National Technical Information Service. Vol. OTS0545426,
rat LC50 inhalation 110mg/m3/4H (110mg/m3) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

LUNGS, THORAX, OR RESPIRATION: DYSPNEA

GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS
National Technical Information Service. Vol. OTS0545743,
rat LD50 oral 760mg/kg (760mg/kg) GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA"

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

BLOOD: HEMORRHAGE
National Technical Information Service. Vol. OTS0545426,

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