4-[2-(3,4-dimethylphenoxy)ethoxy]benzaldehyde

Iupac Name：[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

CAS No.：114977-28-5

Molecular Weight：807.89

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1. Names and Identifiers

1.1 Name: 4-[2-(3,4-dimethylphenoxy)ethoxy]benzaldehyde
1.2 Synonyms: 4-[2-(3,4-dimethylphenoxy)ethoxy]benzaldehyde 5863-37-6 AC1M375G AKOS000346147 Ambcb5863376 BIM-0000936.P001 CB02603 CBMicro_000958 DTXSID20366877 MCULE-6876097897 MolPort-002-172-910 SMSF0008331 ZINC02824597 ZINC2824597

1.3 CAS No.: 114977-28-5

1.4 CID: 148124

1.5 Molecular Formula: C₄H₉N₃S₂ (isomer)

1.6 Inchi: InChI=1S/C43H53NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52)/t26-,27-,28+,30-,31+,32+,33-,35-,41+,42-,43+/m0/s1

1.7 InChkey: ZDZOTLJHXYCWBA-VCVYQWHSSA-N

1.8 Canonical Smiles: CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)O

1.9 Isomers Smiles: CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C
[C@@H]1OC(=O)C([C@H](C5=CC=CC=C5)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)
(CO4)OC(=O)C)O)C)O

2. 3D Conformer

3. Properties

3.1 Density: 1.2

3.2 Melting Point: 232℃

3.3 Boiling Point: 541.2°C at 760 mmHg

3.4 Vapour: 5.61X10-27 mm Hg at 25 deg C (est)

3.5 Refractive Index: 1.618

3.6 Alpha: -36 o (C=0.74,ETOH)

4. Safety and Handling

4.1 Risk Statements: R36/37/38

4.2 Safety Statements: 26-36/37

4.3 HazardClass: 6.1(b)

4.4 PackingGroup: III

4.5 Transport: 1544

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Reproductive toxicity, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H361 Suspected of damaging fertility or the unborn child
Precautionary statement(s)
Prevention	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	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

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6. Computational chemical data

Molecular Weight：807.89g/mol
Molecular Formula：C_₄H_₉N_₃S_₂
Compound Is Canonicalized：True
XLogP3-AA：1.6
Exact Mass：807.347
Monoisotopic Mass：807.347
Complexity：1660
Rotatable Bond Count：13
Hydrogen Bond Donor Count：5
Hydrogen Bond Acceptor Count：14
Topological Polar Surface Area：224A^2
Heavy Atom Count：58
Defined Atom Stereocenter Count：11
Undefined Atom Stereocenter Count：0
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：1
CACTVS Substructure Key Fingerprint： AAADcfB+PAAAAAAAAAAAAAAAAABIAAAAAAAwYMEAAAAaIACBQAAAHgAQCAAAD3zhmAYyCILABgCI AqDSGAKCAAAkAAAIiIFIDMkLNj6AtRmOcQhn9gEbuYfa7PzPgAAAAAAAAABCAAYQADCAAAAAAAAA AA==

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8. Question & Answer

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