Cas no 6029-82-9 ((1R,7aR)-7-(hydroxymethyl)-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-yl (2Z)-2-methylbut-2-enoate)

(1R,7aR)-7-(hydroxymethyl)-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-yl (2Z)-2-methylbut-2-enoate structure
6029-82-9 structure
Product Name:(1R,7aR)-7-(hydroxymethyl)-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-yl (2Z)-2-methylbut-2-enoate
CAS No:6029-82-9
MF:C13H19NO3
MW:237.294863939285
CID:1619291
PubChem ID:6440943
Update Time:2025-04-21

(1R,7aR)-7-(hydroxymethyl)-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-yl (2Z)-2-methylbut-2-enoate Chemical and Physical Properties

Names and Identifiers

    • (1R,7aR)-7-(hydroxymethyl)-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-yl (2Z)-2-methylbut-2-enoate
    • (1R,7aR)-7-(Hydroxymethyl)-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-yl (2Z)-2-methyl-2-butenoate
    • 2-butenoic acid, 2-methyl-, (1R,7aR)-2,3,5,7a-tetrahydro-7-(hydroxymethyl)-1H-pyrrolizin-1-yl ester, (2Z)-
    • 7-Angeloylretronecine
    • RETRONECINE, 1-ANGELATE
    • DTXSID70209043
    • CCRIS 4337
    • 6029-82-9
    • AKOS040761240
    • FS-6722
    • 2-BUTENOIC ACID, 2-METHYL-, 2,3,5,7A-TETRAHYDRO-7-(HYDROXYMETHYL)-1H-PYRROLIZIN-1-YL ESTER, (1R-(1.ALPHA.(Z),7A.BETA.))-
    • 7-Angelylretronecine
    • UNII-9B793GX6WI
    • (+)-(7R,8R)-1-HYDROXYMETHYL-5,6,7,8-TETRAHYDRO-3H-PYRROLIZINYL (Z)-2-METHYLBUT-2-ENOATE; 7-ANGELOYLRETRONECINE
    • 9B793GX6WI
    • [(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (Z)-2-methylbut-2-enoate
    • O-7-ANGELYLRETRONECINE
    • RETRONECINE, 7-(2-METHYLCROTONATE), (Z)-
    • Q27272305
    • 7-Tigloylheliotridine
    • Retronecine 7-(2-methylcrotonate)
    • 7-Angeloylheliotridine
    • Rivularine
    • O-7-Angelylheliotridine
    • O7-angelylheliotridine
    • 7-Tigloylretronecine
    • 7-O-Angeloylheliotridine
    • Inchi： 1S/C13H19NO3/c1-3-9(2)13(16)17-11-5-7-14-6-4-10(8-15)12(11)14/h3-4,11-12,15H,5-8H2,1-2H3/b9-3-/t11-,12-/m1/s1
    • InChI Key： TYGYPIIOOQNWBU-BTRLNGJCSA-N
    • SMILES： O(C(/C(=C\C)/C)=O)[C@@H]1CCN2CC=C(CO)[C@@H]21

Computed Properties

  • Exact Mass: 237.13657
  • Monoisotopic Mass: 237.136493
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 17
  • Rotatable Bond Count: 4
  • Complexity: 373
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 2
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 1
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 49.8
  • XLogP3: 0.5

Experimental Properties

  • Color/Form: Powder
  • Density: 1.18
  • Boiling Point: 343°C at 760 mmHg
  • Flash Point: 161.2°C
  • Refractive Index: 1.558
  • PSA: 49.77

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