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CAS 105-85-1 CITRONELLYL FORMATE molecular structure lightbox
CAS RN: 105-85-1

CITRONELLYL FORMATE

Product Availability

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8 package records5 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250822 100g In stock Inquiry
Batchno.20260107 100g / 500g / 2.5kg Out of stock 8-10 business days Inquiry
Batchno.20260502 1kg In stock Inquiry
Batchno.20250703 4kg Out of stock Inquiry
Batchno.20260330 500g In stock Inquiry
Batchno.20250226 5g In stock Inquiry
Batchno.20260324 5kg In stock Inquiry
Batchno.20250811 9kg Out of stock Inquiry
  • Product code: SSC-006789
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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: ≥95%
  • 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 105-85-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
100g ≥95% 0 Out of Stock Beijing Inquiry

105-85-1 / 3,7-dimethyloct-6-enyl formate

Citronellyl formate | 6-OCTEN-1-OL, 3,7-DIMETHYL-, FORMATE | 3,7-dimethyloct-6-enyl formate

Standard CAS: 105-85-1 Multi CAS: Yes
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
105-85-1
Multi CAS
Yes
Molecular Formula
C11H20O2
Molecular Weight
184.270000
Exact Mass
184.146330
SMILES
CC(CCC=C(C)C)CCOC=O
InChI
InChI=1S/C11H20O2/c1-10(2)5-4-6-11(3)7-8-13-9-12/h5,9,11H,4,6-8H2,1-3H3
InChIKey
DZNVIZQPWLDQHI-UHFFFAOYSA-N
Synonyms
Citronellyl formate 6-OCTEN-1-OL, 3,7-DIMETHYL-, FORMATE 3,7-dimethyloct-6-enyl formate FEMA No. 2314 (1)-3,7-Dimethyloct-6-enyl formate

Physical Properties

Boiling Point
235.00 °C. @ 760.00 mm Hg
Density
0.890-0.903
Physical Description
colourless liquid/strong, fruity, floral odour
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.73
Rotatable bonds
7
H-bond acceptors
2
Molar refractivity
54.46
TPSA
26.3

LogP / Solubility

WLOGP
2.93
MLOGP
2.58
XLogP3
3.8
Consensus LogP
3.1
Log S (ESOL)
-2.37
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.19
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.13
Class (SILICOS-IT)
Slightly 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)
-1.76

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
2

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (82.1%): Causes skin irritation [Warning Skin corrosion/irritation] H317 (81.3%): May cause an allergic skin reaction [Warning Sensitization, Skin]
Precautionary Statement Codes
P261, P264, P272, P280, P302+P352, P321, P332+P317, P333+P317, P362+P364, and P501

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