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Home> Hot Product Listed 2   > 2-Heptenoic acid,2-methyl-6-[(1'R,2'S,5aR,9aR,9bS)-1,2,5a,6,8,9,9a,9b-octahydro-2',6,6,9a-tetramethy...
133-32-4 structure

2-Heptenoic acid,2-methyl-6-[(1'R,2'S,5aR,9aR,9bS)-1,2,5a,6,8,9,9a,9b-octahydro-2',6,6,9a-tetramethyl-5'-methylene-7-oxospiro[3H-benz[e]indene-3,1'-cyclopentane]-2'(5H)-yl]-4-oxo-,(2E,6R)-

Iupac Name:4-(1H-indol-3-yl)butanoic acid
CAS No.:133-32-4
Molecular Weight:203.24
Molecular Formula:C13H17CLN2O2 (isomer)
Names and Identifiers
Synonyms

2-Heptenoic acid,6-(1,2,5,5a,6,7,8,9,9a,9b-decahydro-2',6,6,9a-tetramethyl-5'-methylene-7-oxospiro[3H-benz[e]indene-3,1'-cyclopentan]-2'-yl)-2-methyl-4-oxo-,[3R-[3a[S*(2E,6R*)],5ab,9aa,9ba]]- 2-Heptenoicacid,6-[(1'R,2'S,5aR,9aR,9bS)-1,2,5,5a,6,7,8,9,9a,9b-decahydro-2',6,6,9a-tetramethyl-5'-methylene-7-oxospiro[3H-benz[e]indene-3,1'-cyclopentan]-2'-yl]-2-methyl-4-oxo-,(2E,6R)- (9CI) 8,13-Cyclo-18-nor-8,14-secodammara-7,14(30),24-trien-26-oicacid, 17-methyl-3,23-dioxo-, (9b,13R,17a,24E)- Mariesiic acid C

Inchi
InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)
InChkey
JTEDVYBZBROSJT-UHFFFAOYSA-N
Canonical Smiles
C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O
Properties
Density
1.352
Melting Point
124-125.5 °C(lit.)
Boiling Point
571.3°C at 760 mmHg
Vapour
4.9E-08mmHg at 25°C
Refractive Index
1.5440 (estimate)
Flash Point
275.6°C
HS Code
29339990
Safety and Handling
Risk Statements
25-36/37/38
Safety Statements
26-36-45-38-36/37/39-28A
HazardClass
6.1
PackingGroup
III
Transport
UN 2811 6.1/PG 3
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H301 Toxic if swallowed

H315 Causes skin irritation

H319 Causes serious eye irritation

H335 May cause respiratory irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

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

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

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

Response

P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026

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

P330 Rinse mouth.

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

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

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

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.

Storage

P405 Store locked up.

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

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:203.24g/mol
  • Molecular Formula:C13H17CLN2O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:2.3
  • Exact Mass:203.095
  • Monoisotopic Mass:203.095
  • Complexity:230
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:53.1A^2
  • Heavy Atom Count:15
  • 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: AAADccByMAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgAQCAAADAjBngQ8yPLJkgCo AzT3TACCgCAxAiAI2aE4ZJgIIPLAkZGEYAhkkADIyAeYyPCOgAAAAAACAAAAAAAAAAQAAAAAAAAA AA==
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