hex-2-enal structure

hex-2-enal

CAS：505-57-7
MW:98.143
MF：C6H10O

2-Hexenal has a characteristic green, leafy odor.

Email Tweet Share

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

1. Names and Identifiers

1.1 Name: hex-2-enal

1.2 Synonyms: (2E)-Heptenal; 2-hexen-1-al; 2-Hexenal; 2-hexenal,2-hexen-1-al; 2-Hexene-1-one; 2-trans-heptenal; hept-(E)-2-enal; HEXEN-2-AL; HEXENE-2-AL;

1.3 CAS No.: 505-57-7

1.4 CID: 5281168

1.5 EINECS: 208-014-0

1.6 Molecular Formula: C6H10O

1.7 Inchi: InChI=1S/C6H10O/c1-2-3-4-5-6-7/h4-6H,2-3H2,1H3/b5-4+

1.8 InChkey: MBDOYVRWFFCFHM-SNAWJCMRSA-N

1.9 Canonical Smiles: CCCC=CC=O

1.10 Isomers Smiles: CCC/C=C/C=O

2. Properties

2.1 Appearance: Pale yellow to colourless oily liquid; Strong fruity, green, vegetable-like aroma

2.2 Atmospheric OH Rate Constant: 4.40e-11 cm3/molecule*sec

2.3 Chemical Properties: 2-Hexenal has a sweet, fragrant, almond, fruity green, leafy, apple, plum, vegetable odor.

2.4 Color/Form: A colourless liquid.

2.5 Water Solubility: Soluble in propylene glycol and most fixed oils; Very slightly soluble in water

3. Use and Manufacturing

3.1 Definition: ChEBI: A hexenal having the double bond at the 2-position.

3.2 Description: 2-Hexenal has a sweet, fragrant, almond, fruity green, leafy, apple, plum, vegetable odor.

4. Safety and Handling

4.1 Report: Reported in EPA TSCA Inventory.

4.2 Safety: A poison by intraperitoneal route. Mutation data reported. A combustible liquid. When heated to decomposition it emits acrid smoke and fumes. See also ALDEHYDES.

4.3 Toxicity

1.		mmosat500 nmol/plate		MUREAV Mutation Research. 148 (1985),25.
2.		ipr-mus LD50:290 mg/kg		ZolH## Personal Communication from H. Zollner, Institut fur Biochemie, Der Universitat, Gras, to H. Lau, Tracor Jitco, Inc., October 23, 1975 23OCT75 .

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Flammable liquids, Category 3

Acute toxicity - Oral, Category 4

Acute toxicity - Dermal, Category 3

Skin sensitization, Category 1

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H226 Flammable liquid and vapour H302 Harmful if swallowed H311 Toxic in contact with skin H317 May cause an allergic skin reaction H411 Toxic to aquatic life with long lasting effects
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. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P272 Contaminated work clothing should not be allowed out of the workplace. P273 Avoid release to the environment.
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/…if you feel unwell. P330 Rinse mouth. P302+P352 IF ON SKIN: Wash with plenty of water/... P312 Call a POISON CENTER/doctor/…if you feel unwell. P321 Specific treatment (see ... on this label). P361+P364 Take off immediately all contaminated clothing and wash it before reuse. P333+P313 If skin irritation or rash occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. P391 Collect spillage.
Storage	P403+P235 Store in a well-ventilated place. Keep cool. P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. Synthesis Route

505-57-7Total: 21 Synthesis Route

928-94-9

928-94-9 23 Suppliers

505-57-7

505-57-7 2 Suppliers

592-48-3

592-48-3 21 Suppliers

505-57-7

505-57-7 2 Suppliers

7. Precursor and Product

precursor:

101-33-7

101-33-7

693-02-7

693-02-7

928-95-0

928-95-0

592-41-6

592-41-6

2305-21-7

2305-21-7

928-94-9

928-94-9

3658-95-5

3658-95-5

592-48-3

592-48-3

product:

25462-05-9

25462-05-9

66-25-1

66-25-1

928-95-0

928-95-0

110-54-3

110-54-3

1191-04-4

1191-04-4

17175-86-9

17175-86-9

5910-85-0

5910-85-0

2305-21-7

2305-21-7

111-27-3

111-27-3

592-43-8

592-43-8

8. Computed Properties

Molecular Weight：98.143g/mol
Molecular Formula：C₆H₁₀O
Compound Is Canonicalized：True
Exact Mass：1.5
XLogP3-AA：98.073164938
Monoisotopic Mass：98.073164938
Complexity：64.6
Rotatable Bond Count：3
Hydrogen Bond Donor Count：0
Hydrogen Bond Acceptor Count：1
Topological Polar Surface Area：17.1
Heavy Atom Count：：7
Defined Atom Stereocenter Count：0
Undefined Atom Stereocenter Count：0
Defined Bond Stereocenter Count：1
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：1
CACTVS Substructure Key Fingerprint：AAADccBgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICAAAAAACIAChSgAAAAAAgAAAICAAAAEgAAAAAAQAAAAAAgAAIAYIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

9.Other Information

Description: 2-Hexenal has a characteristic green, leafy odor.

Chemical Properties: 2-Hexenal has a sweet, fragrant, almond, fruity green, leafy, apple, plum, vegetable odor.

Occurrence: Reported found in the distillation waters of several plants, such as Carpinus betulus; also identified among the constituents of tea (leaves) oil and in citronella. Also reported found in numerous foods including apple juice, apricot, banana, citrus peel oils and juices, blueberry, strawberry, guava, peach, pear, melon, cabbage, kohlrabi, cucumber, lettuce, leek, peas, tomato, thymus, butter, milk, fish, fish oil, meats, hop oil, beer, grape wines, peanut oil, pecans, potato chips, soybeans, avocado, olive, passion fruit, plum, Malay apple, star fruit, mango, cauliflower, fig, artichoke, coriander leaf, rice, radish, lovage leaf, laurel, loquat, endive, nectarines, clam, quince and tobacco.

Preparation: From interaction of butyraldehyde acetal with vinyl ether followed by hydrolysis or by any other suitable means.

Definition: ChEBI: A hexenal having the double bond at the 2-position.

Aroma threshold values: Detection: 30 ppb; aroma characteristics at 1.0%: pungent green fatty, fresh fruity aldehydic, with fresh leafy apple and watermelon nuances.

Taste threshold values: Taste characteristics at 5 ppm: fruity, fresh green, herbal and vegetative, apple and melon with a slight yeasty nuance.

Toxicity evaluation: The acute oral LD₅₀ value in rats was reported as 0.85 g/kg (0.65-1.05 g/kg) (Moreno, 1973). The oral LD₅₀ values for trans-2-hexenal were reported as 780-1130 and 1550-1750 mg/kg in rats and mice, respectively, and the ip LD₅₀ values were reported as 100-200 mg/kg in both species (Gaunt, Colley, Wright, Creasey, Grasso & Gangolli, 1971). The acute dermal LD₅₀ value in rabbits was reported as 0.60 g/kg (0.37-0.83 g/kg) (Moreno, 1973).

10. Toltal 1 Suppliers View more

2-hexenal

Penta Manufacturing

Tel: Update Time:2022/01/01

inquire

11. Realated Product Infomation

1. Names and Identifiers

1.1 Name
1.2 Synonyms
1.3 CAS No.
1.4 EINECS(EC#)
1.5 Molecular Formula
1.6 Inchi
1.7 InChkey
1.8 Canonical Smiles
1.9 Isomers Smiles

2. Properties

2.1 Appearance
2.2 Atmospheric OH Rate Constant
2.3 Chemical Properties
2.4 Color/Form
2.5 Water Solubility

3. Use and Manufacturing

3.1 Definition
3.2 Description

4. Safety and Handling

4.1 Report
4.2 Safety
4.3 Toxicity

6. Synthesis Route

7. Precursor and Product

8. Computational chemical data

9. Other Information

10. Toltal 1 Suppliers

11. Realated Product Infomation

CAS Products Suppliers

Popular Searches

Request For Quotation