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CAS 112-06-1 Heptyl Acetate molecular structure lightbox
CAS RN: 112-06-1

Heptyl Acetate

Product Availability

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5 package records5 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250721 100ml In stock Shanghai, Shandong, Guangdong Inquiry
Batchno.20250901 2.5L In stock Shanghai Inquiry
Batchno.20250829 25ml In stock Shanghai, Shandong Inquiry
Batchno.20250104 500ml In stock Shanghai, Guangdong Inquiry
Batchno.20250314 5ml In stock Shanghai, Chongqing Inquiry
  • Product code: SSC-012464
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 100g
  • Available purity: ≥97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 112-06-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
100g ≥97% 0 Out of Stock Shanghai Inquiry

112-06-1 / heptyl acetate

Heptyl acetate | Acetic acid, heptyl ester | Heptanyl acetate

Standard CAS: 112-06-1 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
112-06-1
Multi CAS
No
Molecular Formula
C9H18O2
Molecular Weight
158.240000
Exact Mass
158.130680
SMILES
CCCCCCCOC(=O)C
InChI
InChI=1S/C9H18O2/c1-3-4-5-6-7-8-11-9(2)10/h3-8H2,1-2H3
InChIKey
ZCZSIDMEHXZRLG-UHFFFAOYSA-N
Synonyms
Heptyl acetate Acetic acid, heptyl ester Heptanyl acetate 1-Heptyl acetate N-HEPTYL ACETATE

Physical Properties

Melting Point
-58.4 °F (USCG, 1999) -50 °C
Boiling Point
378.5 °F at 760 mmHg (USCG, 1999) 192.00 to 193.00 °C. @ 760.00 mm Hg
Density
0.875 (USCG, 1999) - Less dense than water; will float 0.87505(15°)
Physical Description
Heptyl acetate is a colorless liquid. (USCG, 1999) Liquid colourless liquid with a herbaceous, green, rose odour
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.89
Rotatable bonds
6
H-bond acceptors
2
Molar refractivity
45.39
TPSA
26.3

LogP / Solubility

WLOGP
2.52
MLOGP
2.21
XLogP3
2.9
Consensus LogP
2.54
Log S (ESOL)
-2.01
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.68
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.5
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.9

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 317 of 319 companies (only 0.6% companies provided GHS information). For more detailed information, please visit ECHA C&L website.

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