CAS No.16429-21-3,DELTA-DODECANOLACTONE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	16429-21-3
Name:	DELTA-DODECANOLACTONE
Article Data:	8

Formula:	C₁₂H₂₂O₂
Molecular Weight:	198.305
Synonyms:	Dodecanoicacid, 6-hydroxy-, e-lactone (6CI,7CI);7-Hexyl-2-oxepanone;e-Dodecalactone;e-Hexyl-e-caprolactone;e-Hydroxydodecanoic acid lactone;
EINECS:	211-932-4
Density:	0.921 g/cm³
Melting Point:	?12 °C(lit.)
Boiling Point:	295.687 °C at 760 mmHg
Flash Point:	120.049 °C
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-37/39
PSA:	26.30000
LogP:	3.44260

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Specification

The 2-Oxepanone, 7-hexyl-, with the CAS registry number 16429-21-3, is also known as Dodecanoic acid, 6-hydroxy-, epsilon-lactone (6CI,7CI). Its EINECS registry number is 211-932-4. This chemical's molecular formula is C₁₂H₂₂O₂ and molecular weight is 198.30. What's more, both its IUPAC name and systematic name are the same which is called 7-Hexyloxepan-2-one.

Physical properties about 2-Oxepanone, 7-hexyl- are: (1)ACD/LogP: 3.505; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.51; (4)ACD/LogD (pH 7.4): 3.51; (5)ACD/BCF (pH 5.5): 271.75; (6)ACD/BCF (pH 7.4): 271.75; (7)ACD/KOC (pH 5.5): 1923.05; (8)ACD/KOC (pH 7.4): 1923.05; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12) Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.445; (14)Molar Refractivity: 57.264 cm³; (15)Molar Volume: 215.332 cm³; (16)Polarizability: 22.701×10^-24cm³; (17)Surface Tension: 30.154 dyne/cm; (18)Density: 0.921 g/cm³; (19)Flash Point: 120.049 °C; (20)Enthalpy of Vaporization: 53.541 kJ/mol; (21)Boiling Point: 295.687 °C at 760 mmHg; (22)Vapour Pressure: 0.002 mmHg at 25 °C.

When you are dealing with this chemical, you should be very careful. This chemical may cause inflammation to the skin or other mucous membranes. And it is irritating to eyes, respiratory system and skin. Therefore, you should wear gloves and eye/face protection. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C1OC(CCCCCC)CCCC1
(2) InChI: InChI=1S/C12H22O2/c1-2-3-4-5-8-11-9-6-7-10-12(13)14-11/h11H,2-10H2,1H3
(3) InChIKey: FRTMRFCNTDDSOB-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	oral	7898mg/kg (7898mg/kg)		Drug and Chemical Toxicology. Vol. 3, Pg. 249, 1980.