1-Octen-3-yl acetate
Basic information
- CAS
2442-10-6- Standard SMILES
C=CC(CCCCC)OC(C)=O- InChIKey
DOJDQRFOTHOBEK-UHFFFAOYSA-N- Molecular formula
- C10H18O2
- Average molar mass
- 170.25 g/mol
- Monoisotopic mass
- 170.13067981
Overview
1-Octen-3-yl acetate is a carboxylic ester.
Names & identifiers
- Preferred name
- 1-Octen-3-yl acetate
- IUPAC
- oct-1-en-3-yl acetate
- English name
- 1-Octen-3-yl acetate
- Molecular formula
- C10H18O2
- Molecular weight
- 170.25
Names & synonyms
1-Octen-3-yl acetateOct-1-en-3-yl acetate2442-10-61-OCTEN-3-OL, ACETATE1-Pentylallyl acetate3-Acetoxy-1-octene1-Octen-3-ol, 3-acetateFEMA No. 35822PZ32LCA02DTXSID9051903RefChem:76781DTXCID4030465
Show more names
FEMA 35823-Acetoxy octeneOcten-3-yl acetate1-OCTEN-2-YLACETATE1-pentylallylacetate1-Octen-3-ol,acetate1-OCLen-3-yl Acetate
219-474-7Amyl vinyl carbinol acetateOctenyl acetate3-AcetoxyocteneAmyl vinyl carbinyl acetateAmyl crotonyl acetatePentyl crotonyl acetate2242-10-6
Database identifiers
- CAS
2442-10-6- PubChem CID
- 17121
- DTXSID
DTXSID9051903- ChEBI
CHEBI:180237- UNII
- 2PZ32LCA02
- EC Number
- 219-474-7
- Nikkaji
- J60.742H
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 7
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 141
Experimental & physicochemical properties
FragrancesFragrance Ingredient (1-Octen-3-yl acetate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Flavoring AgentsEU Flavoring substances
Boiling Point189.00 to 190.00 °C. @ 760.00 mm Hg
Physicochemical properties
- Melting point
- -89.9 °C · -89.9°C (estimate)
- Boiling point
- 80 °C15 · 80 °C15 mm Hg(lit.)
- Density
- 0.878 g/mL · 0.878 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.425(lit.)
- FEMA
- 3582 · 3582 | 1-OCTEN-3-YL ACETATE
- FLAVIS Number
- 9.281 · 09.281 | Oct-1-en-3-yl acetate
- Flash point
- 165 °F · 165 °F
- storage temp.
- 2 · 2-8°C
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P270, P272, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1657 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-Octen-3-ol, acetate
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
1-Octen-3-ol, acetate: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- RH3320000
- hs_code
- 2915.39.9000
- Toxicity
- LD50 orl-rat: 850 mg/kg FCTOD7 20,641,82
- risk_code
- 22-43
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 36
- Hazard statements
- H302-H317
- Precautionary statements
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Uses & manufacturing
IFRA Fragrance Standards
1-Octen-3-yl acetate
3-Acetoxyoctene; Amyl crotonyl acetate; Amyl vinyl carbinyl acetate; 1-Octen-3-ol, acetate; Octenyl acetate; β-Octenyl acetate; n-Pentyl vinyl carbinol acetate
IFRA_STD_069.pdf
49
IFRA 51st Amendment - Guidance for the use of IFRA Standards
Restriction: This material should be used only in the limited quantity as stated in the Standard
Household ProductsInformation on 2 consumer products that contain 1-Octen-3-yl acetate in the following categories is provided:
Use ClassificationFragrance Ingredients
General Manufacturing Information1-Octen-3-ol, 3-acetate: ACTIVE
Restriction Limits in the Finished Product (%)
0.27 [Products applied to the lips]
0.08 [Products applied to the axillae]
1.6 [Products applied to the face/body using fingertips]
1.5 [Products related to fine fragrances]
0.38 [Products applied to the body using the hands (palms), primarily leave-on (Body lotion)]
0.38 [Products applied to the face using the hands (palms), primarily leave-on (Face moisturizer)]
Applications
Descriptionl-Octen-3-yl acetate has a characteristic odor reminiscent of lavender and lavandin. May be prepared by acetylation of amyl vinyl carbinol.
OccurrenceReported found in melon, cornmint oil, spearmint oil, Scotch spearmint oil and other Mentha oils, certain types of Thymus, other varieties of mushrooms and anise hyssop.
Suppliers
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Compound notes
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