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CAS 109232-37-3 Isobutyl 5-chloro-2,2-dimethylvalerate molecular structure lightbox
CAS RN: 109232-37-3

Isobutyl 5-chloro-2,2-dimethylvalerate

  • Product code: SSC-010331
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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: 1g
  • 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 109232-37-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

109232-37-3 / 2-methylpropyl 5-chloro-2,2-dimethylpentanoate

2-methylpropyl 5-chloro-2,2-dimethylpentanoate | Pentanoic acid, 5-chloro-2,2-dimethyl-, 2-methylpropyl ester | DTXSID60552414

Standard CAS: 109232-37-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
109232-37-3
Multi CAS
No
Molecular Formula
C11H21ClO2
Molecular Weight
220.730000
Exact Mass
220.123008
SMILES
CC(C)COC(=O)C(C)(C)CCCCl
InChI
InChI=1S/C11H21ClO2/c1-9(2)8-14-10(13)11(3,4)6-5-7-12/h9H,5-8H2,1-4H3
InChIKey
KPAZLWVDWUAYII-UHFFFAOYSA-N
Synonyms
2-methylpropyl 5-chloro-2,2-dimethylpentanoate Pentanoic acid, 5-chloro-2,2-dimethyl-, 2-methylpropyl ester DTXSID60552414 EC 600-906-1 RefChem:476207

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.91
Rotatable bonds
6
H-bond acceptors
2
Molar refractivity
59.53
TPSA
26.3

LogP / Solubility

WLOGP
3.23
MLOGP
2.85
XLogP3
3.6
Consensus LogP
3.23
Log S (ESOL)
-2.85
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.7
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.5
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)
-1.77

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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