3D Mol Similar

1-Nonanal

: Iupac Name：nonanal; CAS No.: 124-19-6; Molecular Weight：142.23862; Modify Date.: 2022-11-08 18:15; Introduction: Nonanal has a strong, fatty odor developing an orange and rose note on dilution. It has a fatty, citrus-like flavor. May be synthesized by catalytic oxidation of the corresponding alcohol (n- nonanol) or by reduction of the corresponding acid. View more+

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1. Names and Identifiers

: 1.1 Name; 1-Nonanal; 1.2 Synonyms; 1-Nonaldehyde 1-Nonanone 1-Nonyl aldehyde ALDEHYDE C-9 Aldehyde C9,Nonyl aldehyde,Pelargonaldehyde c-9aldehyde EINECS 204-688-5 FEMA 2782 Me(CH2)7CHO MFCD00007030 n-Nonaldehyde n-Nonanal N-NONYLALDEHYDE Nonaldehyde Nonanal Nonanaldehyde NONENAL Nononal nonyl aldehyde PELARGONALDEHYDE PELARGONIC ALDEHYDE VH8; View all

1.3 CAS No.: 124-19-6

1.4 CID: 31289

1.5 EINECS(EC#): 204-688-5

1.6 Molecular Formula: C9H18O (isomer)

1.7 Inchi: InChI=1S/C9H18O/c1-2-3-4-5-6-7-8-9-10/h9H,2-8H2,1H3

1.8 InChIkey: GYHFUZHODSMOHU-UHFFFAOYSA-N

1.9 Canonical Smiles: CCCCCCCCC=O

1.10 Isomers Smiles: CCCCCCCCC=O

2. Properties

2.1 Density: 0.827

2.1 Melting point: -18 C

2.1 Boiling point: 93℃ (23 mmHg)

2.1 Refractive index: 1.423-1.427

2.1 Flash Point: 63℃

2.1 Precise Quality: 142.13600

2.1 PSA: 17.07000

2.1 logP: 2.93590

2.1 Appearance: brown liquid

2.2 Storage: Ambient temperatures.

2.3 Chemical Properties: n-Nonanal has a strong, fatty odor developing an orange and rose note on dilution. It has a fatty, citrus-like flavor

2.4 Color/Form: Colorless liquid

2.5 Decomposition: When heated to decomposition it emits acrid smoke, and irritating fumes

2.6 HenrysLawConstant: 7.34e-04 atm-m3/mole

2.7 Odor: Orange-rose odor

2.8 Odor Threshold: 0.00034ppm

2.9 Water Solubility: Practically insoluble

2.10 Spectral Properties: Index of refraction = 1.4273 @ 20 deg C/D
MASS: 3843 (NIST/EPA/MSDC Mass Spectral Database, 1990 version)
IR: 6947 (Coblentz Society spectral collection)
1H NMR: 100 (Sadtler Research Laboratories spectral collection)

2.11 Stability: Stable. Flammable. Incompatible with strong oxidizing agents.

2.12 StorageTemp: Store below +30°C.

3. Use and Manufacturing

3.1 Definition: ChEBI: A fatty aldehyde formally arising from reduction of nonanoic acis. Metabolite observed in cancer metabolism.

3.2 General Description: Clear brown liquid characterized by a rose-orange odor. Insoluble in water. Found in at least 20 essential oils, including rose and citrus oils and several species of pine oil.

3.3 Usage: Nonanal is a flavoring agent that is a colorless or light yellow liquid, with a strong odor resembling an essence of orange and rose. It is soluble in alcohol, most fixed oils, mineral oil, and propylene glycol, but insoluble in glycerin. It is obtained by chemical synthesis. It is also termed aldehyde c-9 and pelargonic aldehyde.

4. Safety and Handling

4.1 Symbol: GHS07

4.1 Hazard Codes: Xi

4.1 Signal Word: Warning

4.1 Risk Statements: R36/37/38

4.1 Safety Statements: S26;S37/39

4.1 Exposure Standards and Regulations: Nonanal is a food additive permitted for direct addition to food for human consumption as a synthetic flavoring substance and adjuvant in accordance with the following conditions: a) they are used in the minimum quantity required to produce their intended effect, and otherwise in accordance with all the principles of good manufacturing practice, and 2) they consist of one or more of the following, used alone or in combination with flavoring substances and adjuvants generally recognized as safe in food, prior-sanctioned for such use, or regulated by an appropriate section in this part.

4.2 Packing Group: III

4.2 Octanol/Water Partition Coefficient: log Kow = 3.27 /Estimated/

4.3 Fire Hazard: 1-Nonanal is combustible.

4.4 Hazard Class: 9

4.4 Hazard Declaration: H315-H319-H335

4.4 DisposalMethods: SRP: The most favorable course of action is to use an alternative chemical product with less inherent propensity for occupational exposure or environmental contamination. Recycle any unused portion of the material for its approved use or return it to the manufacturer or supplier. Ultimate disposal of the chemical must consider: the material's impact on air quality; potential migration in soil or water; effects on animal, aquatic, and plant life; and conformance with environmental and public health regulations.

4.5 RIDADR: 3082

4.5 Safety Profile: A severe skin irritant.Combustible liquid. Mutation data reported.When heated to decomposition it emitsacrid smoke and irritating fumes. See alsoALDEHYDES.

4.6 Caution Statement: P261-P305 + P351 + P338

4.6 Formulations/Preparations: Grade: Technical, FCC.

4.7 WGK Germany: 2

4.7 RTECS: RA5700000

4.7 Report: Reported in EPA TSCA Inventory.

4.8 Safety: ? A severe skin irritant. Combustible liquid. Mutation data reported. When heated to decomposition it emits acrid smoke and irritating fumes. See also ALDEHYDES.
Safety Information about Nonanal (124-19-6):
Hazard Codes:
Xi: ?
Risk Statements about Nonanal (124-19-6):
R36/37/38: Irritating to eyes, respiratory system and skin.
Safety Statements about Nonanal (124-19-6):
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S37/39: Wear suitable gloves and eye/face protection.
WGK Germany: 2
HazardClass: 9
PackingGroup: III

4.9 Specification: ? The chemical synonyms of Nonanal (124-19-6) are Aldehyde c-9 ; 1-Nonanal ; Pelargonic aldehyde ; Pelargonaldehyde ; N-nonylaldehyde ; Nonanal ; Nonanaldehyde .?Nonanal (124-19-6) is an aldehyde. Aldehydes are frequently involved in self-condensation or polymerization reactions. These reactions are exothermic; they are often catalyzed by acid. Aldehydes are readily oxidized to give carboxylic acids. Flammable and/or toxic gases are generated by the combination of aldehydes with azo, diazo compounds, dithiocarbamates, nitrides, and strong reducing agents. Aldehydes can react with air to give first peroxo acids, and ultimately carboxylic acids. These autoxidation reactions are activated by light, catalyzed by salts of transition metals, and are autocatalytic (catalyzed by the products of the reaction). The addition of stabilizers (antioxidants) to shipments of aldehydes retards autoxidation. Polymerizes readily with sulfuric acid and oxidized to nonanoic acid.?This product is?sensitive to air,it shoud be stored at 2-8°C.; View all

4.10 Toxicity

1.	???	skn-rbt 500?mg/24H SEV	???	FCTXAV ?? Food and Cosmetics Toxicology. 11 (1973),1079.
2.	???	sce-rat:lvr 100?nmol/L	???	MUREAV ?? Mutation Research. 290 (1993),183.
3.	???	msc-ham:lng 100 μmol/L	???	MUTAEX ?? Mutagenesis. 4 (1989),277.

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5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)	No symbol.
Signal word	No signal word.
Hazard statement(s)	H412 Harmful to aquatic life with long lasting effects
Precautionary statement(s)
Prevention	P273 Avoid release to the environment.
Response	none
Storage	none
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

View all

6. NMR Spectrum

13C NMR : in CDCl3

1H NMR : 400 MHz in CDCl3

IR : liquid film

Raman : 4880 A,200 M,liquid

Mass

7. Synthesis Route

124-19-6Total: 171 Synthesis Route

60-33-3 215 Suppliers

124-19-6 89 Suppliers

111-71-7 12 Suppliers

110-62-3 43 Suppliers

123-38-6 61 Suppliers

123-72-8 90 Suppliers

66-25-1 70 Suppliers

Literatures:
Analytical Chemistry, , vol. 67, # 9 p. 1603 - 1612
Yield: ~%

143-08-8 76 Suppliers

124-19-6 89 Suppliers

Literatures:
Anelli, Pier Lucio; Biffi, Carlo; Montanari, Fernando; Quici, Silvio Journal of Organic Chemistry, 1987 , vol. 52, # 12 p. 2559 - 2562
Yield: ~96%

872-05-9 27 Suppliers

124-19-6 89 Suppliers

Literatures:
Schwartz, Chris; Raible, Joseph; Mott, Kyle; Dussault, Patrick H. Tetrahedron, 2006 , vol. 62, # 46 p. 10747 - 10752
Yield: ~94%

View all

8. Precursor and Product

precursor:

111-66-0

143-08-8

112-80-1

120-87-6

112-20-9

112-05-0

872-05-9

60-33-3

112-86-7

629-27-6

112-62-9

112-79-8

111-62-6

764-85-2

616-01-3

View all

product :

50876-89-6

111-84-2

2404-44-6

2348-19-8

143-08-8

2243-27-8

2243-24-5

4444-91-1

112-30-1

1119-86-4

764-93-2

5921-92-6

593-45-3

1747-18-8

5333-44-8

2456-27-1

872-05-9

2363-87-3

68263-59-2

2216-87-7

693-54-9

3007-72-5

693-58-3

4282-42-2

64935-40-6

View all

9. Other Information

9.0 Usage: Nonanal is used for fragranced end-products.

9.1 BRN: 1236701

9.2 毒性: ADI 0～0.1 mg/kg(FAO/WHO，1994)。

9.3 Description: Nonanal has a strong, fatty odor developing an orange and rose note on dilution. It has a fatty, citrus-like flavor. May be synthesized by catalytic oxidation of the corresponding alcohol (n- nonanol) or by reduction of the corresponding acid.

9.4 Chemical Properties: n-Nonanal has a strong, fatty odor developing an orange and rose note on dilution. It has a fatty, citrus-like flavor

9.5 Chemical Properties: brown liquid

9.6 Chemical Properties: Nonanal occurs in citrus and rose oils. It is a colorless liquid with a fatty, rose-like odor and is used in floral compositions, particularly those with rose characteristics.

9.7 Occurrence: Reported as a constituent in the oils of sweet and bitter orange, mandarin, lemon, lime, grapefruit, kumquat, orris, Ceylon cinnamon, ginger, Xanthoxylum rhetsa, rose and clary sage; in the turpentines from Pinus jeffreyi Grev. and Balf., Pinus sabiniana Dangl. and others. Also reported in over 200 food and beverages including apple, apricot, citrus peel oils and juices, many berries, grapes, melon, papaya, peach, pear, currants, pineapple, carrot, celery, cucumber, peas, cooked potato, tomato, ginger, Mentha oils, thyme, breads, cheeses, butter, milk, cream, cooked egg, fish, meats, beer, cognac, rum, whiskies, grape wines, tea, roasted filberts and peanuts, oats, soybean, coconut, olive, plum, plumcot, beans, mushroom, starfruit, macadamia nut, mango, cauliflower, broccoli, tamarind, fig, artichoke, cardamom, coriander leaf, gin, rice, litchi, sweet potato, avocado, calamus, dill, lovage, caraway seed, corn oil, corn tortillas, loquat, endive, lemon balm, clary sage, shrimp, oyster, clam, scallop, Chinese quince, maté, sweet grass oil and mastic gum fruit oil.; View all

9.8 Uses: Nonanal is a flavoring agent that is a colorless or light yellow liquid, with a strong odor resembling an essence of orange and rose. It is soluble in alcohol, most fixed oils, mineral oil, and propylene glycol, but insoluble in glycerin. It is obtained by chemical synthesis. It is also termed aldehyde c-9 and pelargonic aldehyde.

9.9 Uses: A component of essential oils, Nonanal possesses a strong fruity odor. Essential oils have varying effects from antibacterial activity to hypolipidemic activity.

9.10 Definition: ChEBI: A fatty aldehyde formally arising from reduction of nonanoic acis. Metabolite observed in cancer metabolism.

9.11 Preparation: By catalytic oxidation of the corresponding alcohol (n-nonanol) or reduction of the corresponding acid

9.12 Aroma threshold values: 1 to 8 ppb; aroma characteristics at 1.0%: sweet waxy, orange citrus with oily fatty and melon skin nuances and a slightly lactonic nuance

9.13 Taste threshold values: aste characteristics at 2 ppm in 5% sugar and 0.1% CA: aldehydic citrus orange body with waxy and oily melon-like nuances

9.14 Synthesis Reference(s): Journal of the American Chemical Society, 103, p. 7590, 1981 DOI: 10.1021/ja00415a029
The Journal of Organic Chemistry, 43, p. 1598, 1978 DOI: 10.1021/jo00402a029

9.15 General Description: Clear brown liquid characterized by a rose-orange odor. Insoluble in water. Found in at least 20 essential oils, including rose and citrus oils and several species of pine oil.

9.16 Air & Water Reactions: Sensitive to air. Insoluble in water.

9.17 Reactivity Profile: 1-Nonanal is an aldehyde. Aldehydes are frequently involved in self-condensation or polymerization reactions. These reactions are exothermic; they are often catalyzed by acid. Aldehydes are readily oxidized to give carboxylic acids. Flammable and/or toxic gases are generated by the combination of aldehydes with azo, diazo compounds, dithiocarbamates, nitrides, and strong reducing agents. Aldehydes can react with air to give first peroxo acids, and ultimately carboxylic acids. These autoxidation reactions are activated by light, catalyzed by salts of transition metals, and are autocatalytic (catalyzed by the products of the reaction). The addition of stabilizers (antioxidants) to shipments of aldehydes retards autoxidation. Polymerizes readily with sulfuric acid and oxidized to nonanoic acid.

9.18 Fire Hazard: 1-Nonanal is combustible.

9.19 Biochem/physiol Actions: Taste at 3-10 ppm

9.20 Safety Profile: A severe skin irritant. Combustible liquid. Mutation data reported. When heated to decomposition it emits acrid smoke and irritating fumes. See also ALDEHYDES.

9.21 Metabolism: See aldehyde C-8

10. Computational chemical data

Molecular Weight: 142.23862g/mol
Molecular Formula: C₉H₁₈O
Compound Is Canonicalized: True
XLogP3-AA: 3.3
Exact Mass: 142.135765193
Monoisotopic Mass: 142.135765193
Complexity: 69.1
Rotatable Bond Count: 7
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 1
Topological Polar Surface Area: 17.1
Heavy Atom Count: 10
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICAAAAAAAIAAgQgAAAAAAAAAAAAAEAAAAAABIAAAAAAAAAAAAAAAEIiICAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

11. Question & Answer

Can you provide a synthesis method for 1-nonanal in less than 200 characters? Nov 28 2023
1-Nonanal is an important high-carbonol and has a wide range of applications. This article will introduce the method of synthetic 1-Nonanal for the reference of relevant researchers. Background: 1-No..

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