Heptyl Acetate - ≥99%(GC) , CAS No.112-06-1

CAS: 112-06-1 Cat. No.: H157248 Molecular Weight: 158.24 Beilstein Registry Number: 2(4)162 EC Number: 203-932-8

GRADE & PURITY ≥99%(GC)

Synonyms

NCGC00256785-01 | WLN: 7OV1 | Acetic acid n-heptyl eater | MFCD00027311 | n-Heptyl acetate (natural) | Q2823832 | SCHEMBL36571 | Heptyl acetate | EINECS 203-932-8 | Heptanyl acetate | FT-0626928 | CAS-112-06-1 | NSC3833 | NSC-3833 | Acetic Acid Heptyl Est

Storage

Room temperature

Shipped In

Normal

Overview

Heptyl acetate is one of the main volatile constituents identified in Asian pear, beer and Tosa-buntan essential oil.

Specifications

Synonyms

NCGC00256785-01 | WLN: 7OV1 | Acetic acid n-heptyl eater | MFCD00027311 | n-Heptyl acetate (natural) | Q2823832 | SCHEMBL36571 | Heptyl acetate | EINECS 203-932-8 | Heptanyl acetate | FT-0626928 | CAS-112-06-1 | NSC3833 | NSC-3833 | Acetic Acid Heptyl Est

Specifications & Purity

≥99%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥99%(GC)

Names and Identifiers

• Pubchem Sid: 488180706
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180706
• Canonical Smiles: CCCCCCCOC(=O)C
• IUPAC Name: heptyl acetate
• InChIKey: ZCZSIDMEHXZRLG-UHFFFAOYSA-N
• INCHI: 1S/C9H18O2/c1-3-4-5-6-7-8-11-9(2)10/h3-8H2,1-2H3
• Isomeric SMILES: CCCCCCCOC(=O)C
• RTECS: AH9901000
• UN Number: 1993
• Packing Group: I
• Molecular Weight: 158.24
• Beilstein: 2(4)162
• Reaxy-Rn: 1752297
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1752297&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Carboxylic acid esters
• Alternative Parents: Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Carboxylic acid ester - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
• External Descriptors: Wax monoesters

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(non-human)

Trpa1 Transient receptor potential cation channel subfamily A member 1 (1003 Activities)

Discover Target: Trpa1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Refractive Index: 1.41
• Flash Point(°C): 69°C
• Boil Point(°C): 192°C(lit.)
• Melt Point(°C): -50°C(lit.)
• Molecular Weight: 158.240 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 7
• Exact Mass: 158.131 Da
• Monoisotopic Mass: 158.131 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 99.700
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Xiaoying Li, Chunsheng Liu, Junkai Wu, Kai Su, Xiao Xiao, Libin Zhang, B. Loye Eberhart, Caixia Chen, Fuhang Song.  (2025)  Comprehensive investigation on the dynamic changes of volatile organic compounds in three peach cultivars during fruit development.  FOOD RESEARCH INTERNATIONAL,      [PMID:40022387] [10.1016/j.foodres.2025.115866]

2. Xiaoying Li, Gang Li, Haijing Wang, Chunsheng Liu, Chunrui Rong, Fuhang Song, Caixia Chen, Junkai Wu.  (2025)  Characterization of volatile flavor profiles in three peach cultivars during postharvest storage at various temperatures using HS-SPME-GC–MS.  Food Chemistry-X,      [PMID:40497035] [10.1016/j.fochx.2025.102554]

3. Tianyu Dong, Shuwei Wang, Panpan Wu, Jie Sun, Haitao Chen, Shuqi Wang.  (2026)  Unraveling the influence of storage condition on off-flavor generation in fried pepper (Zanthoxylum bungeanum Maxim.) oil during storage through molecular sensory science and simulation experiment.  FOOD CHEMISTRY,      [PMID:41707273] [10.1016/j.foodchem.2026.148415]