Encyclopedia / Flavor & Fragrance Intermediates / Organic Intermediate / Pharmaceutical Intermediates

1-Hexen-3-ol

CAS：4798-44-1
MW:100.161
MF：C6H12O

1-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). View more+

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Names and ldentifier
Properties
Use and Manufacturing
Safety and Handling
Msds
NMR Spectrum
Other Information
Computational chemical data
Realated Product Infomation

1. Names and Identifiers

1.1 Name: 1-Hexen-3-ol

1.2 Synonyms: - hexen-3-ol; (±)-1-Hexen-3-ol; 1-hexenol,1-hexen-3-ol; 1-Propylallyl alcohol; 1-Vinylbutanol; 3-Hydroxy-1-hexene; n-Propyl vinyl carbinol; NSC 89701; Propylvinylcarbinol;

1.3 CAS No.: 4798-44-1

1.4 CID: 20928

1.5 EINECS: 225-355-0

1.6 Molecular Formula: C6H12O

1.7 Inchi: InChI=1S/C6H12O/c1-3-5-6(7)4-2/h4,6-7H,2-3,5H2,1H3

1.8 InChkey: BVOSSZSHBZQJOI-UHFFFAOYSA-N

1.9 Canonical Smiles: CCCC(C=C)O

1.10 Isomers Smiles: CCCC(C=C)O

2. Properties

2.1 Appearance: Clear, colourless liquid; meat-like

2.2 Storage: Ambient temperatures.

2.3 Chemical Properties: CLEAR COLORLESS TO VERY SLIGHTLY YELLOW LIQUID

2.4 pKa: 14.49±0.20(Predicted)

2.5 Water Solubility: H2O: INsoluble

2.6 Stability: Stable under normal temperatures and pressures.

2.7 StorageTemp: Keep away from sources of ignition. Store in a cool, dry place. Store in a tightly closed container. Flammables-area.

3. Use and Manufacturing

3.1 Description

CLEAR COLORLESS TO VERY SLIGHTLY YELLOW LIQUID 1-Hexen-3-ol has a meat-like odor

Clear, colourless liquid; meat-like

1-Hexen-3-ol is a secondary alcohol.

4. Safety and Handling

4.1 Safety: Safety Information of 1-Hexen-3-ol (CAS No. 4798-44-1):
Risk Statements: 10
R10:Flammable
Safety Statements: 16-29-33
S16:Keep away from sources of ignition
S29:Do not empty into drains
S33:Take precautionary measures against static discharges
RIDADR: UN 1987 3/PG 3
WGK Germany: 3
HazardClass: 3
PackingGroup: III

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4.2 Specification: 1-Hexen-3-ol with cas registry number of 4798-44-1 is also called 1-Vinylbutan-1-ol ; 1-Vinylbutanol ; 3-Hydroxy-1-hexene ; AI3-28612 ; FEMA No. 3608 ; NSC 89701 ; Propyl vinyl carbinol ; Propylvinylcarbinol ; Vinyl propyl carbinol .

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Flammable liquids, Category 3

Acute toxicity - Oral, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H226 Flammable liquid and vapour H302 Harmful if swallowed
Precautionary statement(s)
Prevention	P210 Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking. P233 Keep container tightly closed. P240 Ground and bond container and receiving equipment. P241 Use explosion-proof [electrical/ventilating/lighting/...] equipment. P242 Use non-sparking tools. P243 Take action to prevent static discharges. P280 Wear protective gloves/protective clothing/eye protection/face protection. P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product.
Response	P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower]. P370+P378 In case of fire: Use ... to extinguish. P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth.
Storage	P403+P235 Store in a well-ventilated place. Keep cool.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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6. NMR Spectrum

13C NMR : in CDCl3

13C NMR : Predict

1H NMR : 400 MHz in CDCl3

1H NMR : 90 MHz in CDCl3

1H NMR : Predict

IR : liquid film

Raman : 4880 A,200 M,liquid

Mass

7. Synthesis Route

4798-44-1Total: 25 Synthesis Route

107-02-8

4798-44-1 44 Suppliers

928-95-0 70 Suppliers

4798-44-1 44 Suppliers

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8. Precursor and Product

precursor:

928-95-0

592-41-6

105-31-7

product:

928-95-0

589-38-8

1629-60-3

2305-21-7

111-25-1

2497-18-9

53101-38-5

623-37-0

90325-47-6

592-48-3

9. Computed Properties

Molecular Weight：100.161g/mol
Molecular Formula：C₆H₁₂O
Compound Is Canonicalized：True
Exact Mass：1.5
XLogP3-AA：100.088815002
Monoisotopic Mass：100.088815002
Complexity：50.1
Rotatable Bond Count：3
Hydrogen Bond Donor Count：1
Hydrogen Bond Acceptor Count：1
Topological Polar Surface Area：20.2
Heavy Atom Count：：7
Defined Atom Stereocenter Count：0
Undefined Atom Stereocenter Count：1
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：1
CACTVS Substructure Key Fingerprint：AAADccBgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICAAAAAgCAACBCAAAAAAAgAAAIAAAAAAgAFAIAAQAAQAAEgAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

10.Other Information

Description: 1-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).

View all

Chemical Properties: CLEAR COLORLESS TO VERY SLIGHTLY YELLOW LIQUID

BRN: 1720166

Manufacturing Info: 1-Hexen-3-ol: ACTIVE

Use Classification: Food additives -> Flavoring Agents

11. Toltal 39 Suppliers View more

Hangzhou KieRay Chem Co., Ltd.

^1YR

Tel: Update Time:2024/07/25

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Jinlan Pharm-Drugs Technology Co., Limited

^1YR

Tel: Update Time:2024/08/08

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Dayang Chem (Hangzhou) Co., Ltd.

^1YR

Tel: Update Time:2024/06/17

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Hangzhou ZeErRui Chemical Co., Ltd.

^1YR

Tel: Update Time:2024/03/12

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Hangzhou J&H Chemical Co., Ltd.

Tel: Update Time:2019/02/25

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12. Realated Product Infomation