Home > Compound List > Compound details
112-06-1 molecular structure
click picture or here to close

heptyl acetate

ChemBase ID: 104827
Molecular Formular: C9H18O2
Molecular Mass: 158.23802
Monoisotopic Mass: 158.13067982
SMILES and InChIs

SMILES:
CCCCCCCOC(=O)C
Canonical 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

Cite this record

CBID:104827 http://www.chembase.cn/molecule-104827.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
heptyl acetate
IUPAC Traditional name
heptyl acetate
Synonyms
n-Heptyl acetate
Heptyl acetate
HEPTANYL ACETATE
n-Heptyl acetate
Acetate C-7
Heptyl acetate
乙酸正庚酯
乙酸庚酯
CAS Number
112-06-1
EC Number
203-932-8
MDL Number
MFCD00027311
PubChem SID
24901134
162092180
PubChem CID
8159
Chemspider ID
7867
FEMA ID
2547
Wikipedia Title
Heptyl_acetate
Council of Europe Number
212
Flavis Number
9.022

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.5801535  LogD (pH = 7.4) 2.5801535 
Log P 2.5801535  Molar Refractivity 45.0894 cm3
Polarizability 18.069265 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Melting Point
-50 °C (-58 °F) expand Show data source
-50 °C expand Show data source
-50 °C expand Show data source
-50.2(lit.) expand Show data source
Boiling Point
192 °C (378 °F) expand Show data source
192-193 °C(lit.) expand Show data source
192-193 °C expand Show data source
Flash Point
154.4 °F expand Show data source
68 °C expand Show data source
Density
0.862 - 0.872 g/cm3 expand Show data source
0.875 (water = 1) expand Show data source
0.886 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.414 expand Show data source
n20/D 1.415(lit.) expand Show data source
Vapor Pressure
12 mmHg ( 73 °C) expand Show data source
Vapor Density
5.46 (air = 1) expand Show data source
5.5 (vs air) expand Show data source
Organoleptic
apricot; oily; citrus; pear; woody expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
RTECS
AH9901000 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US) expand Show data source
Regulation Compliance
EU Regulation 1334/2008 & 178/2002 expand Show data source
FDA 21 CFR (172.515) expand Show data source
Allergens
no known allergens expand Show data source
Purity
≥98% expand Show data source
95+% expand Show data source
99% expand Show data source
Grade
FG expand Show data source
Halal expand Show data source
Kosher expand Show data source
NI expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C9H18O2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02157331 external link
Purity: 99%
Liquid
Sigma Aldrich - W254703 external link
Packaging
1 kg in poly bottle
1 sample in glass bottle
4, 9, 20 kg in poly drum

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle