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Impurities and reference standards

Jacobine

Also known as 15,20-Epoxy-15,20-dihydro-12-hydroxysenecionan-11,16-dione, (15alpha,20R)15,20-Epoxy-15,20-dihydro-12-hydroxysenecionan-11,16-dione, Senecionan-11,16-dione, 15,20-epoxy-15,20-dihydro-12-hydroxy-, (15alpha,20R)-

CAS 6870-67-3Formula C18H25NO6Molar mass 351.40 g/molEC 805-220-8
GHS signal word: Danger. Pictograms: Acute toxicity (severe), Harmful or irritant 2 suppliers listed
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Jacobine chemical structure, C18H25NO6, CAS 6870-67-3
2D chemical structure

Key facts

What buyers check first

All properties
Appearance
Colorless plates
Melting point
228 °C
Solubility
Sol in chloroform, sparingly sol in ethanol, water and ether
HS code
293499
Category
Impurities and reference standards
Illustrative photo, colourless crystals beside an amber glass bottle on a laboratory bench
Typical packagingIllustrative packaging image, not the actual product

What is Jacobine?

Plain description, key identifiers and synonyms

Jacobine is a pyrrolizine alkaloid.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
(1R,3'S,4S,6R,7R,17R)-7-hydroxy-3',6,7-trimethylspiro[2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-4,2'-oxirane]-3,8-dione
CAS number
6870-67-3 CAS number cross-checkedOther or deprecated CAS: 471-14-7
EC number
805-220-8
Molecular formula
C18H25NO6
UNII
GM32U80H1R
InChIKey
IAPHXJRHXBQDQJ-WKMWQDDRSA-N
InChI
InChI=1S/C18H25NO6/c1-10-8-18(11(2)25-18)16(21)24-13-5-7-19-6-4-12(14(13)19)9-23-15(20)17(10,3)22/h4,10-11,13-14,22H,5-9H2,1-3H3/t10-,11+,13-,14-,17-,18+/m1/s1
Canonical SMILES
CC1CC2(OC2C)C(=O)OC2CCN3CC=C(COC(=O)C1(C)O)C23
Isomeric SMILES
C[C@@H]1C[C@]2([C@@H](O2)C)C(=O)O[C@@H]3CCN4[C@@H]3C(=CC4)COC(=O)[C@]1(C)O

Synonyms

  • 15,20-Epoxy-15,20-dihydro-12-hydroxysenecionan-11,16-dione
  • (15alpha,20R)15,20-Epoxy-15,20-dihydro-12-hydroxysenecionan-11,16-dione
  • Senecionan-11,16-dione, 15,20-epoxy-15,20-dihydro-12-hydroxy-, (15alpha,20R)-
  • (1R,3'S,4S,6R,7R,17R)-7-hydroxy-3',6,7-trimethylspiro(2,9-dioxa-14-azatricyclo(9.5.1.014,17)heptadec-11-ene-4,2'-oxirane)-3,8-dione
  • (1R,3'S,4S,6R,7R,17R)-7-hydroxy-3',6,7-trimethylspiro[2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-4,2'-oxirane]-3,8-dione
  • (15 alpha,20R)15,20-epoxy-15,20-dihydro-12-hydroxy-senecionan-11,16-dione
  • Jacobine Impurity 1
  • 4-27-00-06827 (Beilstein Handbook Reference)
  • 12beta-Hydroxy-12alpha,13beta-dimethylsenec-1-enine-15S-spiro-2'-(3'R-methyloxiran)
  • Senecionan-11,16-dione, 15,20-epoxy-15,20-dihydro-12-hydroxy-, (15-alpha,20S)-
  • (15S,20S)-12-Hydroxy-15,20-dihydro-15,20-epoxysenecionan-11,16-dione
  • (15alpha,20R)15,20-Epoxy-15,20-dihydro-12-hydroxy-senecionan-11,16-dione
  • Senecionan-11,16-dione, 15,20-epoxy-15,20-dihydro-12-hydroxy-, (15alpha,20S)-

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

Appearance
Colorless platesexp.
Melting point
228 °Cexp.
Solubility
Sol in chloroform, sparingly sol in ethanol, water and etherexp.
Vapour pressure
9.3 × 10⁻¹³ mm Hg @ 25 °C /Estimated/exp.

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
351.40 g/molcalc.
Exact mass
351.1682 Dacalc.
LogP (octanol/water)
0.4calc.
Topological polar surface area
88.6 Ųcalc.
Hydrogen bond donors
1calc.
Hydrogen bond acceptors
7calc.
Rotatable bonds
0calc.
Heavy atoms
25calc.
Rings
4calc.
Aromatic rings
0calc.
Fraction sp3 carbons
0.78calc.
Formal charge
0calc.
Stereocentres
6calc.
Lipinski rule of five
Passes (0 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=C1CCCC2(CO2)C(=O)OC2CCN3CC=C(CO1)C23

O=C1CCCC2(CO2)C(=O)OC2CCN3CC=C(CO1)C23

4 rings, 21 atoms.

8 other chemicals share this scaffold

Safety and hazards

GHS classification summary, not a safety data sheet

GHS signal word
Danger
GHS06: Acute toxicity (severe)
Acute toxicity (severe)
GHS07: Harmful or irritant
Harmful or irritant

Hazard statements

  • H300 + H310 + H330Fatal if swallowed. Fatal in contact with skin. Fatal if inhaled.
  • H300Fatal if swallowed.
  • H302Harmful if swallowed.
  • H310Fatal in contact with skin.
  • H330Fatal if inhaled.
Precautionary statements (19)
  • P260Do not breathe dust, fume, gas, mist, vapours or spray.
  • P262Do not get in eyes, on skin, or on clothing.
  • P264Wash skin thoroughly after handling.
  • P270Do not eat, drink or smoke when using this product.
  • P271Use only outdoors or in a well-ventilated area.
  • P280Wear protective gloves, protective clothing, eye protection and face protection.
  • P284In case of inadequate ventilation wear respiratory protection.
  • P301 + P316If swallowed: Get emergency medical help immediately.
  • P301 + P317If swallowed: Get medical help.
  • P302 + P352If on skin: Wash with plenty of water.
  • P304 + P340If inhaled: Remove person to fresh air and keep comfortable for breathing.
  • P316Get emergency medical help immediately.
  • P320Specific treatment is urgent (see supplemental first aid instructions on the label).
  • P321Specific treatment (see supplemental first aid instructions on the label).
  • P330Rinse mouth.
  • P361 + P364Take off immediately all contaminated clothing. And wash it before reuse.
  • P403 + P233Store in a well-ventilated place. Keep container tightly closed.
  • P405Store locked up.
  • P501Dispose of contents and container in accordance with local regulations.

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

Full safety data and first aid

Jacobine suppliers

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All 2 suppliers

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Where suppliers are based

2 suppliers in 2 countries

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Jacobine 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

Senecio jacobaea in which ... (jacobine) occurs is reported to have been used as medicinal herb in Europe.

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 Jacobine is traded under.

HS 2934.99Indicative HS code

Nucleic acids and their salts, other heterocyclic compounds, not elsewhere classified in heading 2934

World exports in 2024
$26.7B
+15.0% vs 2023, imports $26.3B
2019 to 2024
Top exporters
  1. Ireland26.3%
  2. China15.7%
  3. Singapore10.3%
Top importers
  1. United States24.5%
  2. Germany23.1%
  3. Japan4.5%
Reported customs values in USD, not prices.Full trade data

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

Frequently asked questions

Quick answers about Jacobine, based on the data on this page

What is Jacobine?

Jacobine is a pyrrolizine alkaloid.

What is the CAS number of Jacobine?

The CAS registry number of Jacobine is 6870-67-3. Other or deprecated CAS numbers: 471-14-7.

What is the molecular formula and weight of Jacobine?

The molecular formula of Jacobine is C18H25NO6 and its molar mass is 351.40 g/mol.

What is Jacobine used for?

Senecio jacobaea in which ... (jacobine) occurs is reported to have been used as medicinal herb in Europe.

Is Jacobine hazardous?

Jacobine carries the GHS signal word "Danger". Main hazards: fatal if swallowed. fatal in contact with skin. fatal if inhaled, fatal if swallowed, harmful if swallowed. This summary is not an SDS, always read the supplier safety data sheet.

What is the HS code of Jacobine?

Jacobine is usually classified under HS code 293499 (Nucleic acids and their salts, whether or not chemically defined, other heterocyclic…). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Jacobine?

CompoundList lists 2 suppliers of Jacobine in China and United States. Send one free request to get and compare quotes. Your contact details stay private until you accept a quote.

What is the price of Jacobine?

Suppliers quote Jacobine 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 Jacobine

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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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