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JASMAL structure
JASMAL structure

JASMAL

Iupac Name:(3-pentyloxan-4-yl) acetate
CAS No.: 18871-14-2
Molecular Weight:214.30100
Modify Date.: 2022-11-25 07:59
Introduction:

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1. Names and Identifiers
1.1 Name
JASMAL
1.2 Synonyms

2H-Pyran-4-ol,tetrahydro-3-pentyl-,acetate 3-Amyl-4-acetoxytetrahydropyran 3-Pentyl-4-acetyl-oxytetrahydro-2H-pyran 4-ACETOXY-3-PENTYLTETRAHYDROPYRAN 4-acetoxy-3-pentyl-tetrahydropyran EINECS 242-640-5 jasmophyll JASMOPYRANE tetrahydro-3-pentyl-2h-pyran-4-oacetate Tetrahydro-3-pentyl-2H-pyran-4-ol acetate tetrahydro-3-pentyl-2h-pyran-4-olacetate Tetrahydro-3-pentyl-2H-pyran-4-yl acetate

1.3 CAS No.
18871-14-2
1.4 CID
86799
1.5 EINECS(EC#)
242-640-5
1.6 Molecular Formula
C12H22O3 (isomer)
1.7 Inchi
InChI=1S/C12H22O3/c1-3-4-5-6-11-9-14-8-7-12(11)15-10(2)13/h11-12H,3-9H2,1-2H3
1.8 InChkey
VSRVCSJJKWDZSH-UHFFFAOYSA-N
1.9 Canonical Smiles
CCCCCC1COCCC1OC(=O)C
1.10 Isomers Smiles
CCCCCC1COCCC1OC(=O)C
2. Properties
3.1 Density
0.97 g/cm3
3.1 Boiling point
278.1ºC at 760 mmHg
3.1 Refractive index
1.452
3.1 Flash Point
111.6ºC
3.1 Precise Quality
214.15700
3.1 PSA
35.53000
3.1 logP
2.53490
3.1 Solubility
at 25 deg C (mg/L): 58.66
3.2 Appearance
colourless clear liquid
3.3 Chemical Properties
3-Pentyltetrahydro-2H-pyran-4-ol Acetate isa colorless to pale yellow liquid with a sweet, floral, fruity, slightly woody, jasminelikeodor. It is prepared by a Prins reaction of 1-octene with formaldehyde andacetic acid and is used in perfumes for various flower types, especially jasmine.
3.4 Water Solubility
at 25 deg C (mg/L): 58.66
3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 3

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

H412 Harmful to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P273 Avoid release to the environment.

Response

none

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

4. Other Information
4.0 Chemical Properties
3-Pentyltetrahydro-2H-pyran-4-ol Acetate is a colorless to pale yellow liquid with a sweet, floral, fruity, slightly woody, jasminelike odor. It is prepared by a Prins reaction of 1-octene with formaldehyde and acetic acid and is used in perfumes for various flower types, especially jasmine.
4.1 Uses
Jasmal is a tetrahydropyranyl acetate compound that has a plant-like floral jasmin odour, and is regularly used in perfume and soap formulations.
4.2 Trade name
Jasmal (IFF), Jasmonyl?, Jasmopyrane (Givaudan).
4.3 Manufacturing Info
All other chemical product and preparation manufacturing|Pentitol, 1,5-anhydro-2,4-dideoxy-2-pentyl-, 3-acetate: ACTIVE
4.4 Use Classification
EPA Safer Chemical Functional Use Classes -> Fragrances|Safer Chemical Classes -> Green half-circle - The chemical is expected to be of low concern
5. Computational chemical data
  • Molecular Weight: 214.30100g/mol
  • Molecular Formula: C12H22O3
  • Compound Is Canonicalized: True
  • XLogP3-AA: 2.9
  • Exact Mass: 214.15689456
  • Monoisotopic Mass: 214.15689456
  • Complexity: 191
  • Rotatable Bond Count: 6
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 3
  • Topological Polar Surface Area: 35.5
  • Heavy Atom Count: 15
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 2
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAGgAAAAAADRSggAICCAAABAAIAACQCAAAAAAAAAAAAAAAAAAAAAIAAAACAAAFAAAAAAGAwOAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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