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Basic information
- CAS
134848-96-7- Standard SMILES
O=C(CCCCO)OCc1ccccc1- InChIKey
NQTOFIXXPCKZTG-UHFFFAOYSA-N- Molecular formula
- C12H16O3
- Average molar mass
- 208.25 g/mol
- Monoisotopic mass
- 208.10994437
Names & identifiers
- Preferred name
- Benzyl 5-hydroxypentanoate
- IUPAC
- benzyl 5-hydroxypentanoate
- English name
- Benzyl 5-Hydroxypentanoate
- Molecular formula
- C12H16O3
- Molecular weight
- 208.25
Names & synonyms
Benzyl 5-hydroxypentanoate134848-96-7DTXSID10599930RefChem:328527DTXCID70550688868-255-8Pentanoic acid, 5-hydroxy-, phenylmethyl esterMFCD28127216Benzyl 6-Hydroxycaproate; 6-Hydroxy-hexanoic Acid Phenylmethyl Ester; Phenylmethyl 6-hydroxyhexanoate5-hydroxypentanoic acid benzyl esterBenzyl 5-hydroxypentanonateSCHEMBL247057
Show more names
5-Hydroxypentanoate5-hydroxypentanoic acidbenzyl esterBenzyl 5-Hydroxypentanoate ISO 9001：2015 REACH
orb3176012NQTOFIXXPCKZTG-UHFFFAOYSA-NAC8952AKOS028114217BS-49419DA-35056G1-6SY253876
Database identifiers
- CAS
134848-96-7- PubChem CID
- 19788674
- DTXSID
DTXSID10599930- EC Number
- 868-255-8
- Nikkaji
- J1.149.594J
Properties
Computed structural propertiesFilling in
- XLogP
- 1.6
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 7
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 174
Physicochemical properties
- Boiling point
- 314.8 · 314.8±25.0 °C(Predicted)
- Density
- 1.1 · 1.100±0.06 g/cm3(Predicted)
- storage temp.
- -86 °C · Hygroscopic, -86°C Freezer, Under inert atmosphere
- solubility
- Acetone (Slightly), Chloroform (Slightly)
- form
- Oil
- pka
- 15.06 · 15.06±0.10(Predicted)
- color
- Colorless to clear Pale Yellow
- Stability
- Temperature Sensitive
- InChI
- InChI=1S/C12H16O3/c13-9-5-4-8-12(14)15-10-11-6-2-1-3-7-11/h1-3,6-7,13H,4-5,8-10H2
- InChIKey
- NQTOFIXXPCKZTG-UHFFFAOYSA-N
- SMILES
- C(OCC1=CC=CC=C1)(=O)CCCCO
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H319-H315-H335
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]；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]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (50%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H319-H315-H335
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Applications
UsesBenzyl 5-Hydroxypentanoate is used in the synthetic preparation of P2-P1'-linked macrocyclic human renin inhibitors.
Suppliers73 total
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
陕西格列弗生物科技研究有限责任公司18409274651; 13892423764 · [email protected]
武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]
咸宁深蓝生物医药研发有限公司18171815831 · [email protected]
武汉布林科技有限公司3456065315 13260619011 · [email protected]
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
上海凌凯科技股份有限公司58950110 13124863828 · [email protected]
Compound Net Biotechnology Inc.15266686121 · [email protected]
湖北科乐精细化工有限公司027-59101668 19945030958 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
韶远科技（上海）有限公司4000665055 · [email protected]
上海凌飞医药科技有限公司13764318709 · [email protected]
Related reactions
8 records
Compound notes
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