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Home> Hot Product Listed M   > MOLPORT-005-312-580
125-12-2 structure

MOLPORT-005-312-580

Iupac Name:[(1S,3S,4S)-4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl] acetate
CAS No.:125-12-2
Molecular Weight:196.28600
Molecular Formula:C10H9FN2O2 (isomer)
Names and Identifiers
Synonyms

AC1Q1TWI EN300-37552 NE15151 potassium 3-pyrrolidin-1-ylpropanoate

Inchi
InChI=1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3/t9-,10-,12+/m0/s1
InChkey
KGEKLUUHTZCSIP-JBLDHEPKSA-N
Canonical Smiles
CC(=O)OC1CC2CCC1(C2(C)C)C
Isomers Smiles
CC(=O)O[C@@H]1C[C@@H]2CC[C@@]1(C2(C)C)C
Properties
Melting Point
29°C
Vapour
0.0959mmHg at 25°C
Refractive Index
n20/D 1.4635(lit.)
Safety and Handling
Risk Statements
R36/37/38
Safety Statements
S26-S36/37/39
Transport
190kgs
Reach Info
This substance has been officially registered by enterprises.
ECHA (EU chemicals Management Agency) published the completed registration file as follows:
Completed registration file:
Registered as ubmitted Total tonnage band  
FULL JOINT 1000_10000 view >
Registered companies:
Registrant / Supplier details Latest dossier received
CABB GmbH 2014
CHEMICAL INSPECTION & REGULATION SERVICE LIMITED 2015
EcoGreen Fine Chemicals B.V. 2014
more >
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:196.28600g/mol
  • Molecular Formula:C10H9FN2O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:3.3
  • Exact Mass:196.146
  • Monoisotopic Mass:196.146
  • Complexity:270
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:26.3A^2
  • Heavy Atom Count:14
  • Defined Atom Stereocenter Count:3
  • 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: AAADceBwMAAAAAAAAAAAAAAAAAAAAYMAAAAwAAAAAAAAAAAAAAAAGgAAAAAADxSggAICCAAABAAI AACQCAAAAAAAAAAAAAAAAAAAAAIAAAACAAAEAAAAAAGAwPAPgAAAAAAAAACAAAIAABAAAYAADAAA AA==
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