Linalyl Acetate
C12H20O2, 196.29 g/mol. Its structure, the values that were measured, the values that were calculated, and where each one came from.
Identifiers
- Molecular formula
- C₁₂H₂₀O₂
- Molecular weight
- 196.29 g/mol
- Exact mass
- 196.14633 g/mol
- IUPAC name
- 3,7-dimethylocta-1,6-dien-3-yl acetate
- C=CC(C)(CCC=C(C)C)OC(C)=O
- InChI=1S/C12H20O2/c1-6-12(5,14-11(4)13)9-7-8-10(2)3/h6,8H,1,7,9H2,2-5H3
- UWKAYLJWKGQEPM-UHFFFAOYSA-N
Measured properties
Values somebody obtained from a sample and published. Where two sources report the same property they are both shown, in the units each used — a disagreement between them is information, and averaging it away would be inventing a number neither one gave.
- Boiling Point
- 221 °C
- 220.00 °C. @ 760.00 mm Hg
- Melting Point
- < 25 °C
- Density
- 0.895 g/cu cm at 20 °C
- Relative density (water = 1): 0.9
- Solubility
- Insoluble in water
- Miscible with ethanol, ether
- Vapor Pressure
- 0.11 [mmHg]
- 0.111 mm Hg at 25 °C
- LogP
- log Kow = 3.93
- 3.93
- Flash Point
- 94 °C (201 °F) - closed cup
- 185 °F (85 °C) (closed cup)
- Viscosity
- 2.4 mm²/s at 23 °C
- Refractive Index
- Index of refraction: 1.4500 at 20 °C (natural); 1.4495-1.4512 at 20 °C (synthetic); optical rotation: -7 deg 42 min to +8 deg 18 min (natural); + or - 0 deg (synthetic)
- Index of refraction: 1.4460 at 20 °C/D
- 1.448-1.452
Calculated properties
Derived from the structure rather than from a sample. These are reproducible and they are not measurements: a calculated partition coefficient and a measured one can differ by a long way, and where both exist they are listed apart on purpose.
- Molecular weight
- 196.29 g/mol
- Exact mass
- 196.146329876 Da
- XLogP3
- 3.3
- Polar surface area
- 26.3 Ų
- Complexity
- 237
- H-bond donors
- 0
- H-bond acceptors
- 2
- logP
- 3.2406
- Topological polar surface area
- 26.3 Ų
- H-bond donors
- 0
- H-bond acceptors
- 2
- Rotatable bonds
- 5
- Molar refractivity
- 59.033 cm³/mol
- Fraction sp³ carbons
- 0.5833
- QED drug-likeness
- 0.4982
What it is made of
Elements
Structure
- Heavy atoms, hydrogen excluded
- 14
- Total atoms, hydrogen included
- 34
- Rings
- 0
- Aromatic rings
- 0
- Stereocentres
- 1
- Formal charge
- 0
Functional groups
Ester
Ether
Alkene
The molecule in three dimensions
The drawing above is a diagram of what is bonded to what. A molecule is not flat, and the model here is one low-energy shape generated from the connectivity — useful for seeing which groups can reach each other, and not a measured structure. A real sample is a population of conformations, interconverting.
Reactions it appears in
Other names for it
The systematic name on this record is 3,7-dimethylocta-1,6-dien-3-yl acetate.
The sources also call it Linalool acetate, Bergamiol, Bergamol, 3,7-dimethylocta-1,6-dien-3-yl acetate, Lynalyl acetate, Linalol acetate, Licareol acetate, Acetic acid linalool ester, 3,7-Dimethyl-1,6-octadien-3-ol acetate, 3,7-Dimethyl-1,6-octadien-3-yl acetate, 1,6-Octadien-3-ol, 3,7-dimethyl-, acetate.
Structurally related
Molecules sharing this formula, or whose fingerprint is at least 40% similar to this one. Similarity is Tanimoto on Morgan fingerprints over this library only — it is a measure of structural overlap, not of how alike they behave.
Where these values came from
chemistry engine
What this page does not claim
The identifiers are what the source record holds, copied rather than recomputed. Measured values are reported as their source gave them, units and all; calculated values are marked as calculated and are not measurements. Where a field is absent the page says so, because a blank cell reads as a zero and a guessed value reads as a fact.
Nothing here is a hazard assessment, a purity statement or advice about handling a sample. A flash point quoted from a safety database is a number somebody published, not a judgement by us about whether this molecule is safe for what you intend.