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Synthetic aroma chemicals

Isosafrole

Also known as Isosafrol, Izosafrol, 5-(1-Propenyl)-1,3-benzodioxole

CAS 120-58-1Formula C10H10O2Molar mass 162.19 g/molEC 204-410-2
GHS signal word: Danger. Pictograms: Harmful or irritant, Serious health hazard Controlled, licensed buyers only
Request as a licensed buyer Safety data
Isosafrole chemical structure, C10H10O2, CAS 120-58-1
2D chemical structure

Key facts

What buyers check first

All properties
Appearance
Colorless liquid
Melting point
8.2 °C
Boiling point
253 °C
Density
1.1122 at 20 °C
Solubility
Practically insoluble in water
HS code
293291
Category
Synthetic aroma chemicals

What is Isosafrole?

Plain description, key identifiers and synonyms

Isosafrole is a member of benzodioxoles.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
5-[(E)-prop-1-enyl]-1,3-benzodioxole
CAS number
120-58-1 CAS number cross-checkedOther or deprecated CAS: 4043-71-4
EC number
204-410-2
Molecular formula
C10H10O2
UNII
94BY31ALL6
InChIKey
VHVOLFRBFDOUSH-NSCUHMNNSA-N
InChI
InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2-6H,7H2,1H3/b3-2+
SMILES
C/C=C/C1=CC2=C(C=C1)OCO2

Synonyms

  • Isosafrol
  • Izosafrol
  • 5-(1-Propenyl)-1,3-benzodioxole
  • 4-Propenyl-1,2-methylenedioxybenzene
  • 1,3-Benzodioxole, 5-(1-propenyl)-
  • 4-Propenylcatechol methylene ether
  • 6-(1-Propenyl)-1,3-benzodioxole
  • 1,2-Methylenedioxy-4-propenylbenzene
  • Benzene, 1,2-(methylenedioxy)-4-propenyl-
  • 3,4-(Methylenedioxy)-1-propenylbenzene
  • 5-[(E)-prop-1-enyl]-1,3-benzodioxole
  • 3,4-Methylenedioxy-1-propenyl benzene
  • 1,3-Benzodioxole, 5-(1-propen-1-yl)-
  • 5-[(1E)-prop-1-en-1-yl]-2H-1,3-benzodioxole
  • 1,2-(Methylenedioxy)-4-propenylbenzene
  • 5-((E)-prop-1-enyl)-1,3-benzodioxole
  • 5-((1E)-prop-1-en-1-yl)-2H-1,3-benzodioxole
  • 5-(Propen-1-yl)-1,3-benzodioxole
  • beta-Isosafrole
  • (E)-Isosafrole
  • trans-Isosafrole
  • RCRA waste number U141
  • Isosafrole (TGMX)
  • 1,3-Benzodioxole, 5-(1-propenyl)-, (E)-
  • Benzene, 1,2-(methylenedioxy)-4-propenyl-, (E)-
Show all 36 synonyms
  • trans-1,2-(Methylenedioxy)-4-propenylbenzene
  • 5-[(E)-prop-1-enyl]benzo[1,3]dioxole
  • RCRA waste no. U141
  • 5-((1E)-1-propenyl)-1,3-benzodioxole
  • Isosafrole, trans-
  • 1,3-Benzodioxole, 5-(1E)-1-propen-1-yl-
  • 5-[(1E)-prop-1-en-1-yl]-1,3-benzodioxole
  • 5-19-01-00552 (Beilstein Handbook Reference)
  • Isosafrole trans-form
  • 5-trans-propenyl-benzo-1,3-dioxole
  • DEA NO. 8704 (Beta-isosafrole)

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 liquidexp.
Odour
Fragrantexp.
Melting point
8.2 °Cexp.
Boiling point
253 °Cexp.
Density
1.1122 at 20 °Cexp.
Solubility
Practically insoluble in waterexp.
Vapour pressure
VP: 0.664 mm Hg at 70 °Cexp.

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
162.19 g/molcalc.
Exact mass
162.0681 Dacalc.
LogP (octanol/water)
2.45calc.
Topological polar surface area
18.46 Ųcalc.
Hydrogen bond donors
0calc.
Hydrogen bond acceptors
2calc.
Rotatable bonds
1calc.
Heavy atoms
12calc.
Rings
2calc.
Aromatic rings
1calc.
Fraction sp3 carbons
0.2calc.
Formal charge
0calc.
Stereocentres
0calc.
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, c1ccc2c(c1)OCO2

c1ccc2c(c1)OCO2

2 rings, 9 atoms, the 1,3-Benzodioxole ring system.

4,560 other chemicals share this scaffold

Safety and hazards

GHS classification summary, not a safety data sheet

GHS signal word
Danger
GHS07: Harmful or irritant
Harmful or irritant
GHS08: Serious health hazard
Serious health hazard

Hazard statements

  • H302Harmful if swallowed.
  • H315Causes skin irritation.
  • H341Suspected of causing genetic defects.
  • H350May cause cancer.
Precautionary statements (13)
  • P203Obtain, read and follow all safety instructions before use.
  • P264Wash skin thoroughly after handling.
  • P270Do not eat, drink or smoke when using this product.
  • P280Wear protective gloves, protective clothing, eye protection and face protection.
  • P301 + P317If swallowed: Get medical help.
  • P302 + P352If on skin: Wash with plenty of water.
  • P318If exposed or concerned, get medical advice.
  • P321Specific treatment (see supplemental first aid instructions on the label).
  • P330Rinse mouth.
  • P332 + P317If skin irritation occurs: Get medical help.
  • P362 + P364Take off contaminated clothing. And wash it before reuse.
  • 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

Isosafrole suppliers

Controlled substance, listings of documented suppliers only, in the documented ranking

Drug precursor

Isosafrole is controlled. Only documented suppliers can list it, and buyers must upload a valid licence with their request. Every request is reviewed before suppliers see it.

Licensed buyers only, every enquiry is reviewed by our compliance team.

Reference: UN Convention against Illicit Traffic 1988 Table I, India NDPS controlled substance, HS 2022 subheading 2932.91 (isosafrole)

Our policy on controlled substances
No documented supplier lists it yet

Licensed buyers can post a request for Isosafrole with their licence. Our compliance team reviews it before suppliers see it.

Request as a licensed buyer

Isosafrole price

Indicative price range per kg from live supplier offers

No published prices right now

Suppliers quote this chemical on request. Send one free request and compare quotes side by side.

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Uses and applications

What the substance is used for, by industry and function

Manufacture of heliotropin, in perfumes.

Chemical intermediate for heliotropin, fragrance for cosmetics, flavoring agent in root beer (former use), chemical intermediate for dihydrosafrole (non-USA use).

Safrole and isosafrole can be used as precursors in some synthetic processes that produce 3,4-methylenedioxymethylamphetamine (MDMA).

Table: Concentration in final product (%) [Table#4237].

Use of isosafrole in foods is not permitted in the United States.

Functional uses

  • Fragrance

How it is made

By alkaline isomerization of safrole using potassium hydroxide at the boil or an alcoholic sodium hydroxide solution at room temperature under pressure.

According to available data isosafrole only occurs sporadically and then together with safrole but at much lower concentrations than safrole, roughly an order of magnitude lower. It has therefore been speculated, whether isosafrole occurs as an artefact, formed due to heating during the analytical process and/or during the preparation of source material extracts, essential oils, processed foods and others, containing safrole.

Read more

This supposition is backed up by the fact that isosafrole can be produced by isomerisation of safrole under hot alkaline conditions and hence the possibility that traces of isosafrole may be formed even under neutral conditions.

Regulatory status

Inventories, regulations and trade controls that list this substance

Drug precursor

Isosafrole is controlled. Only documented suppliers can list it, and buyers must upload a valid licence with their request. Every request is reviewed before suppliers see it.

Licensed buyers only, every enquiry is reviewed by our compliance team.

Reference: UN Convention against Illicit Traffic 1988 Table I, India NDPS controlled substance, HS 2022 subheading 2932.91 (isosafrole)

Our policy on controlled substances

Controls

  • US DEA controlled substance or listed chemical
  • Drug precursor (UN 1988 Convention)

United States

  • TSCA inventory (USA)
    Status: Active in US commerce

HS code and trade data

Customs classification and reported world trade statistics

Global trade

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

HS 2932.91Exact HS code

Heterocyclic compounds: with oxygen hetero-atom(s) only, (other than lactones or compounds containing an…

World exports in 2024
$173K
−66.0% vs 2023, imports $428K
2019 to 2024
Top exporters
  1. United States34.2%
  2. Belgium33.2%
  3. India * partner reported24.8%
Top importers
  1. Belgium37.2%
  2. Netherlands29.2%
  3. Egypt21.2%

* Partner reported figures, a lower bound.

Reported customs values in USD, not prices.Full trade data

The HS code shown for Isosafrole is indicative (it was matched by name in the HS nomenclature). Confirm the classification with your customs broker before shipping.

Frequently asked questions

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

What is Isosafrole?

Isosafrole is a member of benzodioxoles.

What is the CAS number of Isosafrole?

The CAS registry number of Isosafrole is 120-58-1. Other or deprecated CAS numbers: 4043-71-4.

What is the molecular formula and weight of Isosafrole?

The molecular formula of Isosafrole is C10H10O2 and its molar mass is 162.19 g/mol.

What is Isosafrole used for?

Manufacture of heliotropin, in perfumes. Chemical intermediate for heliotropin, fragrance for cosmetics, flavoring agent in root beer (former use), chemical intermediate for dihydrosafrole (non-USA use).

Is Isosafrole hazardous?

Isosafrole carries the GHS signal word "Danger". Main hazards: harmful if swallowed, causes skin irritation, suspected of causing genetic defects. This summary is not an SDS, always read the supplier safety data sheet.

What is the HS code of Isosafrole?

Isosafrole is usually classified under HS code 293291 (Isosafrole). This is indicative, confirm it with your customs broker before shipping.

Can I buy Isosafrole on CompoundList?

Isosafrole is a controlled substance. Only documented suppliers can list it, and buyers must upload a valid licence with their request. Every request is reviewed by our compliance team before suppliers see it.

Guides for buyers

Practical guides that help when you source, ship or handle Isosafrole

Request as a licensed buyer

Upload your licence with the request. Our compliance team reviews it before the documented suppliers see it.
Request as a licensed buyer
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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