[(Z)-hept-3-enyl] acetate (CAS 1576-78-9) — Top Note Fragrance Ingredient

ByThe Good Scents



fruity

[(Z)-hept-3-enyl] acetate

CAS 1576-78-9

Note
top
Volatility
medium
MW
156.2
Data as of: Jun 2026

What Is [(Z)-hept-3-enyl] acetate?

[(Z)-hept-3-enyl] acetate (CAS 1576-78-9) is an aroma chemical used as a fragrance and flavour ingredient. Its odour is described as apple, banana and fruity, placing it within the fruity family as a top note with medium volatility. With a molecular weight of 156.2 (formula C9H16O2), it is handled by perfumers as a building block for compositions where a apple character is desired. The data below is compiled from public chemical and regulatory sources.

Safety Profile

GENERALLY SAFE

Generally safeUse with awarenessProfessional use
CAS
1576-78-9
Formula
C9H16O2
MW
156.2
InChIKey
AAYIYWGTGAUKQY-WAYWQWQTSA-N
[(Z)-hept-3-enyl] acetate 2D structure

[(Z)-hept-3-enyl] acetate
C9H16O2
Layer 1 · Enthusiast

What Does [(Z)-hept-3-enyl] acetate Smell Like?

The odour profile of [(Z)-hept-3-enyl] acetate is reported as apple, banana, fruity, green, pear. The dominant facet is its apple character, with the remaining notes adding nuance and complexity. As a top note it contributes to the opening of a fragrance. Perceived intensity and exact character depend on concentration, the carrier and the surrounding accord.

Scent Profile

Profile derived from public odour-descriptor data; relative, not absolute.

Layer 2

2D Molecular Structure

(3Z)-Hept-3-en-1-yl acetate

SMILES: CCC\C=C/CCOC(C)=O

Chemistry & Properties

The Chemistry

[(Z)-hept-3-enyl] acetate has the molecular formula C9H16O2 and a molecular weight of 156.2 g/mol. Its canonical SMILES representation is CCC/C=C\CCOC(=O)C. Its reported log P (XLogP) of 2.40 indicates a lipophilic, oil-soluble molecule, which informs how it partitions in a formula. Physical constants below are drawn from PubChem and EPA CompTox public datasets.

Physical & Chemical Properties

Molecular Weight 156.2 g/mol
Boiling Point 196.0 °C
Melting Point -61.00 °C
Flash Point 71.50 °C
Density 0.897 g/cm³
Vapor Pressure 0.5329 mmHg
Water Solubility 0.008 g/L
XLogP 2.40

Perfumer Guide

Note Position
Top
Volatility
Medium
Primary Odour
Apple

Alternatives & Comparisons

Ingredients occupying a similar odour space — useful as substitutes or companions when [(Z)-hept-3-enyl] acetate is unavailable or restricted.

1
nona-3,6-dienyl acetate CAS 76649-26-8

Shares green, fruity, banana character — a candidate substitute or companion in the same odour space.

2
cis-3-Nonenyl acetate CAS 13049-88-2

Shares apple, banana, fruity character — a candidate substitute or companion in the same odour space.

3
(3-acetyloxy-2,2-dimethylpropyl) acetate CAS 13431-57-7

Shares apple, banana, ethereal character — a candidate substitute or companion in the same odour space.

Layer 3

Safety & Regulatory

⚠ Regulatory Disclaimer

General reference only. IFRA, REACH and EU Cosmetics Regulation standards update periodically. Consult the current IFRA Standards Library before formulating. Not legal or regulatory advice.

IFRA Status

Subject to an IFRA restriction (51st Amendment) — maximum use levels apply by product category. Consult the current IFRA Standards Library before formulating.

Odour detection threshold (air): 0.0062 ppb — a literature-curated value indicating its potency in the vapour phase.

Formulating with [(Z)-hept-3-enyl] acetate?

Open [(Z)-hept-3-enyl] acetate in Fragrance Studio (Pro) for the calibrated vapour-pressure curve, the modelled odour-threshold estimate, and the substitute-matching engine across 2,900+ aromachemicals.

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References & Sources

  1. PubChem Compound Summary (NIH) — search by InChIKey
  2. EPA CompTox Chemicals Dashboard — physicochemical & fate data
  3. IFRA Standards Library (49th / 51st Amendment)
Sources: PubChem (NIH) · EPA CompTox · IFRA Standards Library · public GHS classification. Odour descriptors are original editorial summaries of public profiles, not reproduced from any single proprietary source.

Data: PubChem (NIH), EPA CompTox, IFRA. Last reviewed: Jun 2026.

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Ingredient Data Sheet

CAS 1576-78-9

Physical Properties

Molecular Weight156.22 g/mol🔬 PubChem
LogP (Octanol-Water)2.4🔬 PubChem
Boiling Point196 °C🔬 EPA CompTox
Vapor Pressure0.6761 mmHg @ 25°C📊 OPERA
Flash Point73.8 °C🔬 EPA CompTox
Involatility Index0.0583💻 Calculated
log Kp (skin permeability)-1.949💻 Calculated
SMILESCCCC=CCCOC(=O)C🔬 PubChem

Volatility & Performance

Fragrance NoteTop💻 Calculated
Volatility ClassSlow💻 Calculated
Persistence Score0.5 / 5💻 Calculated

Odor & Flavor

Functional Groupsesteretheralkene💻 RDKit

Regulatory Status

IFRA ListedYes — see IFRA Standards for category limits⚖️ IFRA 51
Data Sources & Attribution
Physical data: PubChem (NIH/NLM), U.S. EPA CompTox Dashboard, EPA OPERA models, RDKit. Odor & flavor: Arctander (Perfume & Flavor Chemicals), Fenaroli's Handbook of Flavor Ingredients, Leffingwell. Thresholds: van Gemert (Compilations of Odour Threshold Values). Regulatory: IFRA Standards 51st, FEMA GRAS. Trade names: Surburg (Common Fragrance & Flavor Materials). All data compiled and cross-referenced for perfumertools.com.

Physicochemical Properties

DTXSID: DTXSID801357761

Physical Properties

Molecular Weight 156.225 g/mol🔬 EPA CompTox
Density 0.903 g/cm^3📊 OPERA
Boiling Point 193.632 °C📊 OPERA
Melting Point -53.315 °C📊 OPERA
Flash Point 71.503 °C📊 OPERA
Refractive Index 1.436 Dimensionless📊 OPERA
Molar Volume 174.193 cm^3/mol📊 OPERA

Partition & Solubility

LogP (Octanol-Water) 2.74 Log10 unitless📊 OPERA
LogD (pH 5.5) 2.74 Log10 unitless📊 OPERA
LogD (pH 7.4) 2.74 Log10 unitless📊 OPERA
LogKoa (Octanol-Air) 4.43 Log10 unitless📊 OPERA
Water Solubility 0.007 mol/L📊 OPERA
Henry's Law Constant 0.001 atm-m3/mole📊 OPERA

Transport Properties

Vapor Pressure 0.538 mmHg📊 OPERA
Viscosity 1.12 cP📊 OPERA
Surface Tension 27.145 dyn/cm📊 OPERA
Thermal Conductivity 139.026 mW/(m*K)📊 OPERA

Molecular Descriptors

Topological Polar Surface Area 26.3 Ų💻 Computed
H-Bond Donors 0 count💻 Computed
H-Bond Acceptors 2 count💻 Computed
Rotatable Bonds 5 count💻 Computed
Aromatic Rings 0 count💻 Computed
Molar Refractivity 45.577 cm^3/mol📊 OPERA
Polarizability 18.068 Å^3📊 OPERA

Data Sources:

🔬 EPA Experimental data from U.S. EPA CompTox Chemicals Dashboard & CTX APIs. 📊 OPERA Predicted using EPA's OPERA QSAR models. 💻 Computed Calculated from SMILES using RDKit.

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