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1-Deoxy-2,3:4,5-Bis-O-(1-methylethylidene)-D-glycero-D-gulo-heptitol structure
1-Deoxy-2,3:4,5-Bis-O-(1-methylethylidene)-D-glycero-D-gulo-heptitol structure

1-Deoxy-2,3:4,5-Bis-O-(1-methylethylidene)-D-glycero-D-gulo-heptitol

Iupac Name:(E)-but-2-enedioic acid;1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propan-2-ol
CAS No.:104344-23-2
Molecular Weight:766.97
1. Names and Identifiers
1.1 Name
1-Deoxy-2,3:4,5-Bis-O-(1-methylethylidene)-D-glycero-D-gulo-heptitol
1.2 CAS No.
104344-23-2
1.3 CID
6917733
1.4 Molecular Formula
C9H16O4S (isomer)
1.5 Inchi
InChI=1S/C18H31NO4.C4H4O4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4;5-3(6)1-2-4(7)8/h5-8,14-15,17,19-20H,9-13H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
1.6 InChkey
RZPZLFIUFMNCLY-WLHGVMLRSA-N
1.7 Canonical Smiles
CC(C)NCC(COC1=CC=C(C=C1)COCCOC(C)C)O.C(=CC(=O)O)C(=O)O
1.8 Isomers Smiles
CC(C)NCC(COC1=CC=C(C=C1)COCCOC(C)C)O.C(=C/C(=O)O)\C(=O)O
2. 3D Conformer
3. Properties
3.1 Density
1.26±0.1 g/cm3(Predicted)
3.2 Melting Point
100 °C
3.3 Vapour
1.06E-08mmHg at 25°C
4. Safety and Handling
4.1 Risk Statements
R22
4.2 HazardClass
IRRITANT
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:766.97g/mol
  • Molecular Formula:C9H16O4S
  • Compound Is Canonicalized:True
  • Exact Mass:766.462
  • Monoisotopic Mass:766.462
  • Complexity:397
  • Rotatable Bond Count:26
  • Hydrogen Bond Donor Count:6
  • Hydrogen Bond Acceptor Count:14
  • Topological Polar Surface Area:195A^2
  • Heavy Atom Count:54
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:2
  • Defined Bond Stereocenter Count:1
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:3
  • CACTVS Substructure Key Fingerprint: AAADcfB/PAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAQCAAADDzhmAYyDoLABgCI AiDSCAACCAAgIAAIiIAOCMgPNiKEMRqGOCCm0BGbuYeA4CwOIAAAAAAAAABAAAAAAAAAAAAAAAAA AA==
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