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Home> Hot Product Listed 2   > 2β,3β,4α-Trimethyloxetane
2068-78-2 structure

2β,3β,4α-Trimethyloxetane

CAS No.:2068-78-2
EINECS(EC#): 258-763-2
Molecular Weight:923.044
Molecular Formula:C16H31N3O (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1S/C46H56N4O10.H2O4S/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6;1-5(2,3)4/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3;(H2,1,2,3,4)/t28-,37?,38+,39+,42-,43+,44+,45-,46-;/m0./s1
InChkey
AQTQHPDCURKLKT-BDXAIMFHSA-N
Canonical Smiles
CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O.OS(=O)(=O)O
Isomers Smiles
CC[C@@]1(C[C@@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@
]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C=O)(C(=O)OC)O)OC(=O)C)
CC)OC)C(=O)OC)O.OS(=O)(=O)O
Properties
Melting Point
273-281℃
Flash Point
189.458°C
Safety and Handling
Risk Statements
R36/37/38;R61
Safety Statements
S22;S24/25;S26;S37/39;S45;S53
HazardClass
6.1(a)
PackingGroup
II
Transport
UN 2811
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 2

Germ cell mutagenicity, Category 2

Reproductive toxicity, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H300 Fatal if swallowed

H341 Suspected of causing genetic defects

H361 Suspected of damaging fertility or the unborn child

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026

P321 Specific treatment (see ... on this label).

P330 Rinse mouth.

P308+P313 IF exposed or concerned: Get medical advice/ attention.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:923.044g/mol
  • Molecular Formula:C16H31N3O
  • Compound Is Canonicalized:True
  • Exact Mass:922.367
  • Monoisotopic Mass:922.367
  • Complexity:1830
  • Rotatable Bond Count:10
  • Hydrogen Bond Donor Count:5
  • Hydrogen Bond Acceptor Count:16
  • Topological Polar Surface Area:254A^2
  • Heavy Atom Count:65
  • Defined Atom Stereocenter Count:8
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
  • CACTVS Substructure Key Fingerprint: AAADcfB/vABAAAAAAAAAAAAAAAAAAWLFgAA8YMECAAAAAFiB9AAAHgAQCAAAD3zhngYyzvPJloCo AyTy3DKCiCAhIiAImSF+bJgPJv7E9ZuGcChn9hnb6Af62fOfqAACAgAKAABQgAYECBSgAAAAAAAA AA==
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