3-Hexenyl benzoate, (3Z)-
Basic information
- CAS
25152-85-6- Standard SMILES
CC/C=C\CCOC(=O)c1ccccc1- InChIKey
BCOXBEHFBZOJJZ-ARJAWSKDSA-N- Molecular formula
- C13H16O2
- Average molar mass
- 204.26 g/mol
- Monoisotopic mass
- 204.11502975
Overview
(3Z)-hex-3-en-1-yl benzoate is the benzoate ester of (3Z)-hex-3-en-1-ol.
Names & identifiers
- Preferred name
- 3-Hexenyl benzoate, (3Z)-
- IUPAC
- [(Z)-hex-3-enyl] benzoate
- English name
- cis-3-Hexenyl benzoate
- Molecular formula
- C13H16O2
- Molecular weight
- 204.26
Names & synonyms
cis-3-Hexenyl benzoate25152-85-6(3Z)-Hex-3-en-1-yl benzoate(Z)-3-Hexenyl benzoateFEMA No. 36883-Hexenyl benzoate, (Z)-3-Hexen-1-ol, benzoate, (Z)-3-Hexenyl benzoate, cis-(Z)-Hex-3-enyl benzoate3-Hexenyl benzoate, (3Z)-DTXSID3047554EINECS 246-669-4
Show more names
FEMA 3688(3Z)-3-Hexenyl benzoate(Z)-3-Hexen-1-ol benzoateLeaf acid esterC3 HEXENYL BENZOATE3Z-Hexenyl BenzoateHEXENYLBENZOAT CIS-3Benzyl alcohol ester
3-Hexen-1-ol, 1-benzoate, (3Z)-AI3-35958P4871S0YA9BENZOIC ACID, 3-HEXENYL ESTER, (Z)-DTXCID10275543-Hexen-1-ol, benzoate, (3Z)-RefChem:5021973-Hexen-1-ol, benzoate, (Z)-(8CI,9CI)
Database identifiers
- CAS
25152-85-6- PubChem CID
- 5367706
- DTXSID
DTXSID3047554- ChEMBL
CHEMBL3182851- ChEBI
CHEBI:156235- UNII
- P4871S0YA9
- EC Number
- 246-669-4
- Nikkaji
- J36.023F
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 6
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 203
Experimental & physicochemical properties
FragrancesFragrance Ingredient (cis-3-Hexenyl benzoate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.995-1.004
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water; soluble in organic solvents, fats, oils
miscible at room temperature (in ethanol)
Boiling Point
105.00 °C. @ 1.00 mm Hg
130 °C (5 mm Hg)
Refractive Index1.503-1.514
Physical Descriptioncolourless oily slightly viscous liquid with a green, herbaceous, woody odour
Physicochemical properties
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 95.9% (1593 of 1661) of all reports.
Not Classified
Aggregated GHS information provided per 1661 reports by companies from 4 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: 3-Hexen-1-ol, benzoate, (Z)-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
REACH registered substance: (Z)-hex-3-enyl benzoate (EC: 246-669-4)
3-Hexen-1-ol, benzoate, (3Z)-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazard Classes and CategoriesNot Classified
Safety data
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- DH1442500
- hs_code
- 29163100
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Storage Class
- 10 - Combustible liquids
- target organs
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Uses & manufacturing
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing Information3-Hexen-1-ol, 1-benzoate, (3Z)-: ACTIVE
Applications
Descriptioncis-3-Hexenyl benzoate has a green, balsamic odor.
OccurrenceReported found in bilberry, guava, lingonberry, black tea, green tea, jasmine tea, pouching tea, starfruit and mastic gum leaf oil.
Usescis-3-Hexenyl benzoate, as a fragrance/aroma ingredient, is widely used as a fragrance or air freshener component in indoor environments, and is added to consumer products such as laundry detergents, cleaning products, scented candles, car care products and food flavourings [1].
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers
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Related reactions
0 records
No reaction records under the current filter.
Compound notes
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