Products
  • Products
  • Buy offers
  • Encyclopedia
  • Msds lib
  • Synthesis
  • Reach Info
  • Suppliers
Home> Encyclopedia > Hot Product Listed 2   > 2-Butanone,4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-
477600-74-1 structure

2-Butanone,4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-

Iupac Name:N-methyl-N-[(3R,4R)-4-methylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CAS No.:477600-74-1
EINECS(EC#): 200-659-6
Molecular Weight:245.33
Molecular Formula:C21H21NO4 (isomer)
Names and Identifiers
Synonyms

2-butanone, 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)- 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2-butanon 4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-butanone 4-(2,6,6-Trimethyl-1-cyclohexenyl)-2-butanone 4-(2,6,6-trimethylcyclohex-1-en-1-yl)butan-2-one 7,8-dehydro-beta-ionone 7,8-Dihydro-beta-ionone 7,8-Dihydro-b-ionone a,b-Dihydro-b-ionone alpha,beta-Dihydro-beta-ionone b-7,8-Dihydroionone b-Ionone, dihydro- DIHYDRO-BETA-IONONE Dihydro-b-ionone

Inchi
InChI=1S/C13H19N5/c1-9-3-5-14-7-11(9)18(2)13-10-4-6-15-12(10)16-8-17-13/h4,6,8-9,11,14H,3,5,7H2,1-2H3,(H,15,16,17)/t9-,11+/m1/s1
InChkey
XRIARWQZLGCQDM-KOLCDFICSA-N
Canonical Smiles
CC1CCNCC1N(C)C2=NC=NC3=C2C=CN3
Isomers Smiles
C[C@@H]1CCNC[C@@H]1N(C)C2=NC=NC3=C2C=CN3
Properties
Density
0.89
Boiling Point
355.5°Cat760mmHg
Refractive Index
1.636
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Reproductive toxicity, Category 1B

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H302 Harmful if swallowed

H360 May damage 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+P312 IF SWALLOWED: Call a POISON CENTER/doctor/…if you feel unwell.

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:245.33g/mol
  • Molecular Formula:C21H21NO4
  • Compound Is Canonicalized:True
  • Exact Mass:245.164
  • Monoisotopic Mass:245.164
  • Complexity:285
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:56.8A^2
  • Heavy Atom Count:18
  • Defined Atom Stereocenter Count:2
  • 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: AAADceBzgAAAAAAAAAAAAAAAAAAAAWAAAAAsWAAAAAAAAFgB+AAAHAAQAAAADSjBGwQ/sN/JkACg AjJnZACCgCmxAqAJ2aA4ZJiIaMJAyMEUBAhIEALAQCAQAAAKAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
Recommended Suppliers
  • Tel:86-571-88938639
  • Fax:86-571-88938652
  • Tel:86-571-85829152
  • Fax:86-571-85829153
  • Tel:86-21-33758180
  • Fax:86-21-51685790
  • Tel:86-571-87396430
  • Fax:86-571-87396431
  • Tel:86-571-86960370
  • Fax:86-571-86940780
  • Tel:86-371-86658258
  • Fax:86-371-86658258
  • Tel:+86-025-58535435
  • Fax:
  • Tel:0086-531-58773055
  • Fax:0086-531-58773066
  • Tel:86-21-61723543
  • Fax:86-21-33250189
  • Tel:86-21-60542966
  • Fax:86-21-61916468
Recommended Suppliers
  • Tel:86-571-88938639
  • Fax:86-571-88938652
  • Tel:86-571-85829152
  • Fax:86-571-85829153
  • Tel:86-21-33758180
  • Fax:86-21-51685790
  • Tel:86-571-87396430
  • Fax:86-571-87396431
  • Tel:86-571-86960370
  • Fax:86-571-86940780
  • Tel:86-371-86658258
  • Fax:86-371-86658258
  • Tel:+86-025-58535435
  • Fax:
  • Tel:0086-531-58773055
  • Fax:0086-531-58773066
  • Tel:86-21-61723543
  • Fax:86-21-33250189
  • Tel:86-21-60542966
  • Fax:86-21-61916468
 
<