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Home> Hot Product Listed 2   > 2,5-Cyclohexadien-1-one,2-acetyl-6-[[3-acetyl-2,4-dihydroxy-6-[(3-methyl-2-buten-1-yl)oxy]phenyl]met...
1149-26-4 structure

2,5-Cyclohexadien-1-one,2-acetyl-6-[[3-acetyl-2,4-dihydroxy-6-[(3-methyl-2-buten-1-yl)oxy]phenyl]methyl]-3,5-dihydroxy-4-methyl-4-(3-methyl-2-buten-1-yl)-,(+)-

Iupac Name:(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoic acid
CAS No.:1149-26-4
Molecular Weight:251.282
Molecular Formula:C16H12FN3O4 (isomer)
Names and Identifiers
Synonyms

(+)-drummondin e 2,5-cyclohexadien-1-one, 2-acetyl-6-((3-acetyl-2,4-dihydroxy-6-((3-methyl-2-butenyl)oxy)phenyl)methyl)-3,5-dihydroxy-4-methyl-4-(3-methyl-2-butenyl)- 2,5-Cyclohexadien-1-one,2-acetyl-6-[[3-acetyl-2,4-dihydroxy-6-[(3-methyl-2-butenyl)oxy]phenyl]methyl]-3,5-dihydroxy-4-methyl-4-(3-methyl-2-butenyl)-,(+)- (9CI) 2-acetyl-4-[[3-acetyl-2,4-dihydroxy-6-(3-methylbut-2-enoxy)phenyl]methyl]-3,5-dihydroxy-6-methyl-6-(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one 2-acetyl-6-{3-acetyl-2,4-dihydroxy-6-[(3-methylbut-2-en-1-yl)oxy]benzyl}-3,5-dihydroxy-4-methyl-4-(3-methylbut-2-en-1-yl)cyclohexa-2,5-dien-1-one AC1L30GH chebi:65810 CHEMBL483236 drummondin e

Inchi
InChI=1S/C13H17NO4/c1-9(2)11(12(15)16)14-13(17)18-8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,14,17)(H,15,16)/t11-/m0/s1
InChkey
CANZBRDGRHNSGZ-NSHDSACASA-N
Canonical Smiles
CC(C)C(C(=O)O)NC(=O)OCC1=CC=CC=C1
Properties
Melting Point
58-60℃
Boiling Point
626.9 °C at 760 mmHg
Vapour
2.99E-08mmHg at 25°C
Refractive Index
-4.3 ° (C=2, AcOH)
Alpha
-4 o (C=2,ACETIC ACID)
Safety and Handling
Risk Statements
R38;R43
Safety Statements
S36/37
Hazard Note
H315; H334
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Respiratory sensitization, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H315 Causes skin irritation

H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P284 [In case of inadequate ventilation] wear respiratory protection.

Response

P302+P352 IF ON SKIN: Wash with plenty of water/...

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

P332+P313 If skin irritation occurs: Get medical advice/attention.

P362+P364 Take off contaminated clothing and wash it before reuse.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P342+P311 If experiencing respiratory symptoms: Call a POISON CENTER/doctor/...

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:251.282g/mol
  • Molecular Formula:C16H12FN3O4
  • Compound Is Canonicalized:True
  • XLogP3-AA:1.4
  • Exact Mass:251.116
  • Monoisotopic Mass:251.116
  • Complexity:285
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:75.6A^2
  • Heavy Atom Count:18
  • Defined Atom Stereocenter Count:1
  • 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: AAADceByOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADSjhmAYyCILABgCI AiDSGAACAAAgAAAIiIGICIkKJjKAMTiMcAAk1gEYqAeAwCAOAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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