Basic information
- CAS
16491-24-0- Standard SMILES
CC=CC=CCOC(=O)C(C)C- InChIKey
CVYBRMSQMLJGOI-UHFFFAOYSA-N- Molecular formula
- C10H16O2
- Average molar mass
- 168.23 g/mol
- Monoisotopic mass
- 168.11502975
Names & identifiers
- Preferred name
- Propanoic acid, 2-methyl-, 2,4-hexadien-1-yl ester
- IUPAC
- hexa-2,4-dienyl 2-methylpropanoate
- English name
- Hexa-2,4-dienylisobutyrat
- Molecular formula
- C10H16O2
- Molecular weight
- 168.23
Names & synonyms
Hexa-2,4-dienyl isobutyrateSorbyl isobutyrate3,5-Hexadienyl isobutyrate16491-24-02,4-Hexadienyl 2-methylpropanoate2-Methylpropanoic acid 2,4-hexadienyl esterEINECS 240-551-6Isobutyric acid, 2,4-hexadienyl esterNSC 195147DTXSID4047414AI3-32966Propanoic acid, 2-methyl-, 2,4-hexadien-1-yl ester
Show more names
HexadienylisobutyratHEXADIENYL ISOBUTYRATEHexa-2,4-dienylisobutyrat2,4-HEXADIENYL ISOBUTYRATE2,4-hexadienyl2-methylpropanoateISOBUTYRIC ACID:2,4-HEXADIENYL ESTER2-methylpropanoicacid2,4-hexadienylesterPropanoicacid,2-methyl-,2,4-hexadienylester
DTXCID2027414Isobutyric acid, 2,4-hexadienyl ester (8CI)RefChem:176338Propanoic acid, 2-methyl-, 2,4-hexadienyl esterhexa-2,4-dienyl 2-methylpropanoate2,4-HEXADIENYLISOBUTYRATEhexa-2,4-dien-1-yl 2-methylpropanoateSCHEMBL872997
Database identifiers
- CAS
16491-24-0
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 178
Experimental & physicochemical properties
FragrancesFragrance Ingredient (2,4-Hexadienyl isobutyrate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.902-0.906
Solubility
Practically insoluble or insoluble in water
Soluble (in ethanol)
Boiling Point80 °C (15 mm Hg)
Refractive Index1.464-1.470
Physical DescriptionLight yellow liquid; Sweet, pineapple aroma with cinnamon undertones
Physicochemical properties
- Boiling point
- 237.18 °C · 237.18°C (rough estimate)
- Density
- 0.9607 · 0.9607 (rough estimate)
- refractive index
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
This chemical does not meet GHS hazard criteria for 70.1% (89 of 127) of all reports.
Warning
H400 (29.9%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
P273, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 127 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Propanoic acid, 2-methyl-, 2,4-hexadienyl ester
Propanoic acid, 2-methyl-, 2,4-hexadienyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Propanoic acid, 2-methyl-, 2,4-hexadienyl ester: Environment tier I assessment
Hazard Classes and CategoriesAquatic Acute 1 (29.9%)
Safety data
- tsca
- TSCA listed
- Toxicity
- rabbit,LD50,skin,> 5gm/kg (5000mg/kg),Food and Chemical Toxicology. Vol. 26, Pg. 339, 1988.
- risk_code
- 50
- Signal word
- Warning
- Symbol(GHS)
- GHS09
- hazard_code
- N
- safety_code
- 61
- Hazard statements
- H410
Chemistry & industry
Uses & manufacturing
Use Classification
Fragrance Ingredients
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationPropanoic acid, 2-methyl-, 2,4-hexadien-1-yl ester: ACTIVE
Applications
UsesHexa-2,4-dienylisobutyrat could undoubtedly be used as part of the topnote complex in many fragrance types, not only the floral and fruity ones. In Fougere types, rich in herbaceous notes, it can give quite interesting effects with or without the support of Oakrnoss. The Acetal is used in minute amounts in imitation fruit flavors, e. g. Melon, and in Mushroom flavors, etc. The concentration is about 0.1 to 1.0 ppm in the finished product.
Suppliers4 total
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
上海遐瑞医药科技有限公司+86 21 61551611
BOC Sciences[email protected]
上海问彩新材料科技有限公司15721586846 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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