Basic information
- CAS
4798-44-1- Standard SMILES
C=CC(O)CCC- InChIKey
BVOSSZSHBZQJOI-UHFFFAOYSA-N- Molecular formula
- C6H12O
- Average molar mass
- 100.16 g/mol
- Monoisotopic mass
- 100.088815
Overview
1-Hexen-3-ol is a secondary alcohol.
Names & identifiers
- Preferred name
- 1-Hexen-3-Ol
- IUPAC
- hex-1-en-3-ol
- English name
- 1-Hexen-3-ol
- Molecular formula
- C6H12O
- Molecular weight
- 100.16
Names & synonyms
1-HEXEN-3-OLHex-1-en-3-olPropylvinylcarbinol3-Hydroxy-1-hexene1-VinylbutanolPropyl vinyl carbinol1-Vinylbutan-1-ol1-Hexene-3-olFEMA No. 3608EINECS 225-355-0NSC 89701UNII-Q5O8U05965
Show more names
FEMA 3608- hexen-3-ol1-Hexen-2-ol1-Hexen-3-ol>1-HEXEN-3-OL 98%(3S)-1-hexen-3-ol
AI3-28612NSC-89701Q5O8U059651-PROPYLALLYL ALCOHOLDTXSID10222191-HEXEN-3-OL [FHFI]BVOSSZSHBZQJOI-UHFFFAOYSA-RefChem:75927
Database identifiers
- CAS
4798-44-1- PubChem CID
- 20928
- DTXSID
DTXSID1022219- ChEMBL
CHEMBL2270634- ChEBI
CHEBI:173346- UNII
- Q5O8U05965
- EC Number
- 225-355-0
- Nikkaji
- J1.831G
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 3
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 50.1
Experimental & physicochemical properties
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.830-0.836
Flavoring AgentsEU Flavoring substances
Solubility
25.2 mg/mL at 25 °C
insoluble in water; soluble in oils
Miscible at room temperature (in ethanol)
Boiling Point133.5-134 °C
Refractive Index1.425-1.431
Physical DescriptionClear, colourless liquid; meat-like
Physicochemical properties
- Melting point
- 22.55 °C · 22.55°C (estimate)
- Boiling point
- 134 · 134-135 °C (lit.)
- Density
- 0.834 g/mL · 0.834 g/mL at 25 °C (lit.)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P264, P270, P280, P301+P317, P303+P361+P353, P330, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 307 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: 1-Hexen-3-ol
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
1-Hexen-3-ol: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 1987 3/PG 3
- hs_code
- 2905.29.9000
- risk_code
- 10
- Signal word
- Warning
- Symbol(GHS)
- GHS02
- safety_code
- 16-29-33
- hazard_class
- 3
- Storage Class
- 3 - Flammable liquids
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Uses & manufacturing
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information1-Hexen-3-ol: ACTIVE
Applications
Description1-hexen-3-ol belongs to the family of allylic alcohols which contain an alcohol group attached to the allyl functional group. It is naturally found in banana, French fried potato, mustard, black tea, salted and pickled plums, dill herb, cherimoya, and scallop. It has an ethereal, run like odor. It is used as a flavor agent in foods (e.g. condiments, gravies, meat products, seasoning flavors, snack foods, and soups).
Usesflavors and fragrances
Upstream & downstream products
Downstream products
Suppliers
Related reactions
1 records
Compound notes
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