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Cyclooctanone,5-hydroxy- structure
Cyclooctanone,5-hydroxy- structure

Cyclooctanone,5-hydroxy-

CAS No.:104987-11-3
Molecular Weight:804.031
1. Names and Identifiers
1.1 Name
Cyclooctanone,5-hydroxy-
1.2 Synonyms

5-HYDROXYCYCLOOCTANONE Cyclooctanone, 5-hydroxy-

1.3 CAS No.
104987-11-3
1.4 CID
46783859
1.5 Molecular Formula
C40H32CRN10NAO8 (isomer)
1.6 Inchi
InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19-,27-21+/t26-,28+,29+,30-,31+,32+,33+,34-,36+,37-,38-,39+,40+,44-/m0/s1
1.7 InChkey
QJJXYPPXXYFBGM-XHCNMJSTSA-N
1.8 Canonical Smiles
CC1CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC(=O)C(C=C(C1)C)CC=C)O)C)C(=CC4CCC(C(C4)OC)O)C)O)C)OC)OC
1.9 Isomers Smiles
C[C@@H]1C[C@@H]([C@@H]2[C@H](C[C@H]([C@](O2)(C(=O)C(=O)N3CCCC[C@@H]3C(=O)O[C@@H]([C@@H]([C@H](CC(=O)[C@@H](/C=C(\C1)/C)CC=C)O)C)/C(=C/[C@@H]4CC[C@H]([C@@H](C4)OC)O)/C)O)C)OC)OC
2. 3D Conformer
3. Properties
3.1 Melting Point
113-115°C
3.2 Boiling Point
151 °C
3.3 Vapour
1.73E-35mmHg at 25°C
3.4 Refractive Index
1.549
3.5 Flash Point
164.8°C
4. Safety and Handling
4.1 Risk Statements
R25;R36/37/38
4.2 Safety Statements
S45;S36;S26
4.3 HazardClass
6.1
4.4 Transport
UN 2811 6
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

Reproductive toxicity, Category 2

Specific target organ toxicity \u2013 repeated exposure, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H301 Toxic if swallowed

H361 Suspected of damaging fertility or the unborn child

H372 Causes damage to organs through prolonged or repeated exposure

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.

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

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.

P314 Get medical advice/attention if you feel unwell.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:804.031g/mol
  • Molecular Formula:C40H32CRN10NAO8
  • Compound Is Canonicalized:True
  • XLogP3-AA:2.7
  • Exact Mass:803.482
  • Monoisotopic Mass:803.482
  • Complexity:1480
  • Rotatable Bond Count:7
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:12
  • Topological Polar Surface Area:178A^2
  • Heavy Atom Count:57
  • Defined Atom Stereocenter Count:14
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:2
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB+PAAAAAAAAAAAAAAAAAAAAAAAAAA8SIAAAAAAAAAAAAAAHgAACAAADTzhgAYCCAMABgCI AqHSGAIAAAAgAAAICAHIAAgTFBYAoSQHUAAHpgCfIAPY7PTOAAAAAAAAAABAAAIAAACAAAAAAAAA AA==
8. Question & Answer
  • Tacrolimus (FK506, C44H69NO12, CAS registry No. 104987-11-3) is a white or off-white crystalline powder. Its melting point is 113-115 oC, and flash point is 481 oC. Tacrolimus, a hydrophobic macrocyclic lactone, was first isolated in 1985 from the fermentation broth of Streptomyces tsukubaensis, a ...
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