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Home> Encyclopedia >   /  Aldehyde & Ketone & Chinone  /  Pharmaceutical Intermediates  /  Organic Intermediate  /  Aldehydes  /  Textile Auxiliary Agents
Cyclopenta[c]pyran-4-carboxylicacid, 6-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1-(b-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-7-methyl-,methyl ester, [1S-[1a,4aa,6a(E),7a,7aa]]- (9CI) structure
Cyclopenta[c]pyran-4-carboxylicacid, 6-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1-(b-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-7-methyl-,methyl ester, [1S-[1a,4aa,6a(E),7a,7aa]]- (9CI) structure

Cyclopenta[c]pyran-4-carboxylicacid, 6-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1-(b-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-7-methyl-,methyl ester, [1S-[1a,4aa,6a(E),7a,7aa]]- (9CI)

Iupac Name:acetaldehyde
CAS No.:75-07-0
Molecular Weight:44.053
1. Names and Identifiers
1.1 Name
Cyclopenta[c]pyran-4-carboxylicacid, 6-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1-(b-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-7-methyl-,methyl ester, [1S-[1a,4aa,6a(E),7a,7aa]]- (9CI)
1.2 Synonyms

139051-14-2 7-caffeoylloganin Cyclopenta(c)pyran-4-carboxylic acid, 6-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-7-methyl-, methyl ester, (1S-(1alpha,4aalpha,6alpha(E),7alpha,7aalpha))- methyl (1R,4aR,6R,7S,7aR)-6-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate Methyl (1S-(1alpha,4aalpha,6alpha(E),7alpha,7aalpha))-6-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-7-methylcyclopenta(c)pyran-4-carboxylate Methyl 6-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-7-methylcyclopenta(c)pyran-4-carboxylate (1S-(1alpha,4aalpha,6alpha(E),7alpha,7aalpha))-

1.3 CAS No.
75-07-0
1.4 CID
177
1.5 EINECS(EC#)
601-900-1
1.6 Molecular Formula
C18H17NO2 (isomer)
1.7 Inchi
InChI=1S/C2H4O/c1-2-3/h2H,1H3
1.8 InChkey
IKHGUXGNUITLKF-UHFFFAOYSA-N
1.9 Canonical Smiles
CC=O
1.10 Isomers Smiles
CC=O
2. 3D Conformer
3. Properties
3.1 Density
1.08
3.2 Melting Point
-123℃
3.3 Vapour
52 mm Hg ( 37 °C)
3.4 Refractive Index
1.331-1.333
4. Safety and Handling
4.1 Risk Statements
R12;R36/37;R40
4.2 Safety Statements
S16;S33;S36/37
4.3 HazardClass
3
4.3 PackingGroup
I
4.3 Transport
UN 1089
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Flammable liquids, Category 1

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

Carcinogenicity, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H224 Extremely flammable liquid and vapour

H319 Causes serious eye irritation

H335 May cause respiratory irritation

H351 Suspected of causing cancer

Precautionary statement(s)
Prevention

P210 Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking.

P233 Keep container tightly closed.

P240 Ground and bond container and receiving equipment.

P241 Use explosion-proof [electrical/ventilating/lighting/...] equipment.

P242 Use non-sparking tools.

P243 Take action to prevent static discharges.

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

P264 Wash ... thoroughly after handling.

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

P271 Use only outdoors or in a well-ventilated area.

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

Response

P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower].

P370+P378 In case of fire: Use ... to extinguish.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

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

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

P308+P313 IF exposed or concerned: Get medical advice/ attention.

Storage

P403+P235 Store in a well-ventilated place. Keep cool.

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

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:44.053g/mol
  • Molecular Formula:C18H17NO2
  • Compound Is Canonicalized:True
  • Exact Mass:44.026
  • Monoisotopic Mass:44.026
  • Complexity:10.3
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:17.1A^2
  • Heavy Atom Count:3
  • Defined Atom Stereocenter Count:0
  • 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: AAADcYBAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAAAACggAICAAAAAAAI AAgQgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
8. Question & Answer
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