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Home> Hot Product Listed W   > Waxes,spermaceti
1405-86-3 structure

Waxes,spermaceti

Iupac Name:(3S,4S,5R,6R)-6-[(2S,3R,4S,5S)-2-[[(3S,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CAS No.:1405-86-3
EINECS(EC#): 277-651-4
Molecular Weight:822.942
Molecular Formula:H2O (isomer)
Names and Identifiers
Synonyms

Cetaceum Oils, spermaceti Spermaceti Spermaceti oil wax SPERMACETIWAX Waxes and Waxy substances, spermaceti Waxes and Waxy substances,spermaceti

Inchi
InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21?,22-,23-,24-,25-,26-,27+,28?,29?,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1
InChkey
LPLVUJXQOOQHMX-ZOXVGBFRSA-N
Canonical Smiles
CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C
Isomers Smiles
C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@
@]3(CC2)C)C)(C)C)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7
[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O
Properties
Melting Point
220 deg C decomposes
Vapour
0mmHg at 25°C
Refractive Index
61 ° (C=1.5, EtOH)
Flash Point
73.3°C
Alpha
D17 +46.2° (c = 1.5 in alc)
HS Code
29389090
Safety and Handling
Safety Statements
S22;S24/25
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 1405-86-3 EC: 277-651-4 Waxes,spermaceti ·ECHA C&L Inventory for CAS: CAS: 1405-86-3 EC: 277-651-4 Waxes,spermaceti
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:822.942g/mol
  • Molecular Formula:H2O
  • Compound Is Canonicalized:True
  • Exact Mass:822.404
  • Monoisotopic Mass:822.404
  • Complexity:1730
  • Rotatable Bond Count:7
  • Hydrogen Bond Donor Count:8
  • Hydrogen Bond Acceptor Count:16
  • Topological Polar Surface Area:267A^2
  • Heavy Atom Count:58
  • Defined Atom Stereocenter Count:16
  • Undefined Atom Stereocenter Count:3
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB8PgAAAAAAAAAAAAAAAAAAAAAAAAA0aMGCAAAAAADAAAAAGgAACAAADxSwgAMCCAAABgCI AqDSCAIAAAAgAAAACAFAAEgREBYAAQQiQAAFoAAPAQPK7PzPgAAAAAAAAADAAAYAADAAAAAAAAAA AA==
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