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CAS No.: | 1005-67-0 |
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Name: | N-BUTYLMORPHOLINE |
Article Data: | 1 |
Molecular Structure: | |
Formula: | C8H17NO |
Molecular Weight: | 143.229 |
Synonyms: | 4-Butylmorpholine;N-Butylmorpholine;NSC 28457; |
Density: | 0.899 g/cm3 |
Melting Point: | -57.1°C |
Boiling Point: | 185.8 °C at 760 mmHg |
Flash Point: | 51.9 °C |
PSA: | 12.47000 |
LogP: | 1.05660 |
The IUPAC name of 4-Butylmorpholine is 4-butylmorpholine. With the CAS registry number 1005-67-0, it is also named as Morpholine, 4-butyl-. The product's classification codes are Skin / Eye Irritant; TSCA Flag P [A commenced PMN (Premanufacture Notice) substance]. In addition, its molecular formula is C8H17NO and molecular weight is 143.23.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.26; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.98; (4)ACD/LogD (pH 7.4): 0.71; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1.51; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 32.59; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 12.47 Å2; (13)Index of Refraction: 1.443; (14)Molar Refractivity: 42.21 cm3; (15)Molar Volume: 159.1 cm3; (16)Surface Tension: 28.4 dyne/cm; (17)Density: 0.899 g/cm3; (18)Flash Point: 51.9 °C; (19)Enthalpy of Vaporization: 42.2 kJ/mol; (20)Boiling Point: 185.8 °C at 760 mmHg; (21)Vapour Pressure: 0.685 mmHg at 25 °C.
Preparation of 4-Butylmorpholine: this chemical can be prepared by the reaction of morpholine with 1-bromo-butane.
This reaction needs K2CO3 and acetonitrile by heating for 3 hours. The yield is 90 %.
People can use the following data to convert to the molecule structure.
(1)SMILES: O1CCN(CCCC)CC1
(2)InChI: InChI=1/C8H17NO/c1-2-3-4-9-5-7-10-8-6-9/h2-8H2,1H3
(3)InChIKey: LMRKVKPRHROQRR-UHFFFAOYAW
(4)Std. InChI: InChI=1S/C8H17NO/c1-2-3-4-9-5-7-10-8-6-9/h2-8H2,1H3
(5)Std. InChIKey: LMRKVKPRHROQRR-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
rabbit | LD50 | skin | 1800mg/kg (1800mg/kg) | SKIN AND APPENDAGES (SKIN): CORROSIVE: AFTER TOPICAL EXPOSURE | Acute Toxicity Data. Journal of the American College of Toxicology, Part B. Vol. 1, Pg. 13, 1990. |
rat | LD50 | oral | 338mg/kg (338mg/kg) | GASTROINTESTINAL: OTHER CHANGES | Acute Toxicity Data. Journal of the American College of Toxicology, Part B. Vol. 1, Pg. 13, 1990. |