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Aromatic building blocks

Siphonol E

CAS 508172-13-2Formula C39H44O14Molar mass 736.77 g/mol
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Siphonol E chemical structure, C39H44O14, CAS 508172-13-2
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
508172-13-2
Formula
C39H44O14
Molar mass
736.77 g/mol
HS code
291631
Category
Aromatic building blocks

What is Siphonol E?

Plain description, key identifiers and synonyms

Siphonol E has been reported in Orthosiphon aristatus.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
[(2R,4R,4aS,4bS,5R,6S,7S,8aS,10R,10aR)-6,7,10-triacetyloxy-5-benzoyloxy-2-formyl-10a-hydroxy-4b-(hydroxymethyl)-2,8,8-trimethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate
CAS number
508172-13-2
Molecular formula
C39H44O14
InChIKey
GZGMTWJDIWUSBB-LCIFRFTDSA-N
InChI
InChI=1S/C39H44O14/c1-21(42)49-28-17-27-36(4,5)31(51-23(3)44)29(50-22(2)43)32(53-34(46)25-15-11-8-12-16-25)38(27,20-41)30-26(52-33(45)24-13-9-7-10-14-24)18-37(6,19-40)35(47)39(28,30)48/h7-16,19,26-32,41,48H,17-18,20H2,1-6H3/t26-,27+,28-,29+,30-,31-,32+,37-,38+,39+/m1/s1
Canonical SMILES
CC(=O)OC1C(OC(C)=O)C(C)(C)C2CC(OC(C)=O)C3(O)C(=O)C(C)(C=O)CC(OC(=O)c4ccccc4)C3C2(CO)C1OC(=O)c1ccccc1
Isomeric SMILES
CC(=O)O[C@@H]1C[C@@H]2[C@@]([C@@H]3[C@@]1(C(=O)[C@@](C[C@H]3OC(=O)C4=CC=CC=C4)(C)C=O)O)([C@H]([C@H]([C@H](C2(C)C)OC(=O)C)OC(=O)C)OC(=O)C5=CC=CC=C5)CO

Physical and chemical properties

Measured values and descriptors computed from the structure

Physical and chemical properties

Measured values, check the supplier specification for your grade

No measured properties are recorded for this substance yet. Ask suppliers for a technical data sheet.

Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.

Computed descriptors

Calculated from the structure, useful for screening and formulation

Molecular weight
736.77 g/molcalc.
Exact mass
736.2731 Dacalc.
LogP (octanol/water)
2.8calc.
Topological polar surface area
206.1 Ųcalc.
Hydrogen bond donors
2calc.
Hydrogen bond acceptors
14calc.
Rotatable bonds
9calc.
Heavy atoms
53calc.
Rings
5calc.
Aromatic rings
2calc.
Fraction sp3 carbons
0.51calc.
Formal charge
0calc.
Stereocentres
10calc.
Lipinski rule of five
Fails (2 violations)calc.

Calculated for screening. Confirm critical figures with the supplier.

Murcko scaffold

The ring system that remains when every side chain is removed

Murcko scaffold of this chemical, O=C(OC1CCCC2CCC3C(=O)CCC(OC(=O)c4ccccc4)C3C21)c1ccccc1

O=C(OC1CCCC2CCC3C(=O)CCC(OC(=O)c4ccccc4)C3C21)c1ccccc1

5 rings, 33 atoms.

10 other chemicals share this scaffold

Safety and hazards

GHS classification summary, not a safety data sheet

No GHS hazard classification is recorded for this substance yet. That does not mean it is harmless.

GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.

Siphonol E suppliers

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Siphonol E price

Indicative price range per kg from live supplier offers

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Uses and applications

What the substance is used for, by industry and function

Regulatory status

Inventories, regulations and trade controls that list this substance

No regulatory list memberships are recorded for this substance yet. Always check the rules of the importing and exporting country before trade.

HS code and trade data

Customs classification and reported world trade statistics

Global trade

World import and export statistics for the HS code Siphonol E is traded under.

HS 2916.31Indicative HS code

Benzoic acid, its salts and esters

World exports in 2024
$668M
+12.0% vs 2023, imports $664M
2019 to 2024
Top exporters
  1. China30.7%
  2. Netherlands29.8%
  3. Estonia9.9%
Top importers
  1. United States14.7%
  2. Germany8.8%
  3. Brazil5.1%
Reported customs values in USD, not prices.Full trade data

The HS code shown for Siphonol E is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Siphonol E, based on the data on this page

What is Siphonol E?

Siphonol E has been reported in Orthosiphon aristatus.

What is the CAS number of Siphonol E?

The CAS registry number of Siphonol E is 508172-13-2.

What is the molecular formula and weight of Siphonol E?

The molecular formula of Siphonol E is C39H44O14 and its molar mass is 736.77 g/mol.

What is Siphonol E used for?

Known uses and roles of Siphonol E include cooling agents in flavors and fragrances and building blocks in research and laboratory.

Is Siphonol E hazardous?

No GHS hazard classification for Siphonol E is recorded on CompoundList yet. That does not prove it is safe. Always read the supplier safety data sheet.

What is the HS code of Siphonol E?

Siphonol E is usually classified under HS code 291631 (Benzoic acid, its salts and esters). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Siphonol E?

Post a free request on CompoundList and suppliers of Siphonol E will send you quotes. Your contact details stay private until you accept a quote.

What is the price of Siphonol E?

Suppliers quote Siphonol E on request because prices depend on grade, purity, quantity and destination. A free request on CompoundList gets you several quotes to compare.

Guides for buyers

Practical guides that help when you source, ship or handle Siphonol E

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Data last updated 7 Oct 2026. Details may have changed, please confirm them with the supplier. Report an error on this page
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