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Home> Hot Product Listed 4   > (4R)-4α-[(R)-3-Hydroxybutyl]-5β-hydroxymethyl-3,3-dimethylcyclohexanone
81-27-6 structure

(4R)-4α-[(R)-3-Hydroxybutyl]-5β-hydroxymethyl-3,3-dimethylcyclohexanone

CAS No.:81-27-6
Molecular Weight:862.73912
Molecular Formula:C8H14BI (isomer)
Names and Identifiers
Synonyms

Nigakialcohol

Inchi
InChI=1S/C42H38O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-26,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58)/t23-,24-,25-,26-,31-,32-,35+,36+,37-,38-,41-,42-/m1/s1
InChkey
IPQVTOJGNYVQEO-KGFNBKMBSA-N
Canonical Smiles
C1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C2C5C6=C(C(=CC=C6)OC7C(C(C(C(O7)CO)O)O)O)C(=O)C8=C5C=C(C=C8O)C(=O)O)C=C(C=C4O)C(=O)O
Isomers Smiles
C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C(
[C@@H]2[C@@H]5C6=C(C(=CC=C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)
O)C(=O)C8=C5C=C(C=C8O)C(=O)O)C=C(C=C4O)C(=O)O
Properties
Melting Point
200oC-240oC
Refractive Index
1.762
Flash Point
225.073°C
Alpha
D20 -164° (c = 0.1 in 60% acetone); D20 -147° (c = 0.1 in 70% acetone); D20 -24° (c = 0.2 in 70% dioxane)
HS Code
29173990
Safety and Handling
Risk Statements
R22
Safety Statements
22-45
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:862.73912g/mol
  • Molecular Formula:C8H14BI
  • Exact Mass:862.195644
  • Monoisotopic Mass:862.195644
  • Complexity:1550
  • Rotatable Bond Count:9
  • Hydrogen Bond Donor Count:12
  • Hydrogen Bond Acceptor Count:20
  • Topological Polar Surface Area:348
  • Heavy Atom Count:62
  • Defined Atom Stereocenter Count:12
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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Recommended Suppliers
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  • Fax:86-21-61294103
  • Tel:86-28-85249238
  • Fax:86-28-85377358
  • Tel:86-312-18103315327
  • Fax:86-312-18103315327
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  • Fax:86-27-87772287
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  • Tel:86-571-89925085
  • Fax:86-571-89925065
  • Tel:86-311-80955068
  • Fax:86-0311-80955068
  • Tel:86-21-51320588
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